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High-Productivity Single-Pass Electrochemical Birch Reduction of Naphthalenes in a Continuous Flow Electrochemical Taylor Vortex Reactor (2022)
Journal Article
Lee, D. S., Love, A., Mansouri, Z., Waldron Clarke, T. H., Harrowven, D. C., Jefferson-Loveday, R., …George, M. W. (2022). High-Productivity Single-Pass Electrochemical Birch Reduction of Naphthalenes in a Continuous Flow Electrochemical Taylor Vortex Reactor. Organic Process Research and Development, 26(9), 2674-2684. https://doi.org/10.1021/acs.oprd.2c00108

We report the development of a single-pass electrochemical Birch reduction carried out in a small footprint electrochemical Taylor vortex reactor with projected productivities of >80 g day-1 (based on 32.2 mmol h-1), using a modified version of our p... Read More about High-Productivity Single-Pass Electrochemical Birch Reduction of Naphthalenes in a Continuous Flow Electrochemical Taylor Vortex Reactor.

Photochemistry of transition metal carbonyls (2022)
Journal Article
Turner, J. J., George, M. W., Poliakoff, M., & Perutz, R. N. (2022). Photochemistry of transition metal carbonyls. Chemical Society Reviews, https://doi.org/10.1039/d1cs00826a

The purpose of this Tutorial Review is to outline the fundamental photochemistry of metal carbonyls, and to show how the advances in technology have increased our understanding of the detailed mechanisms, particularly how relatively simple experiment... Read More about Photochemistry of transition metal carbonyls.

High Yielding Continuous-Flow Synthesis of Norketamine (2022)
Journal Article
Hernando, M. V., Moore, J. C., Howie, R. A., Castledine, R. A., Bourne, S. L., Jenkins, G. N., …George, M. W. (2022). High Yielding Continuous-Flow Synthesis of Norketamine. Organic Process Research and Development, 26(4), 1145-1151. https://doi.org/10.1021/acs.oprd.1c00407

A new continuous-flow process is presented for synthesis of the pharmaceutical intermediate norketamine (5). Our approach has been to take the well-established and industrially applied batch synthetic route to this promising antidepressant precursor... Read More about High Yielding Continuous-Flow Synthesis of Norketamine.

Selective photoinduced charge separation in perylenediimide-pillar[5]arene rotaxanes (2022)
Journal Article
Pearce, N., Reynolds, K. E. A., Kayal, S., Sun, X. Z., Davies, E. S., Malagreca, F., …Champness, N. R. (2022). Selective photoinduced charge separation in perylenediimide-pillar[5]arene rotaxanes. Nature Communications, 13(1), Article 415. https://doi.org/10.1038/s41467-022-28022-3

The ability to control photoinduced charge transfer within molecules represents a major challenge requiring precise control of the relative positioning and orientation of donor and acceptor groups. Here we show that such photoinduced charge transfer... Read More about Selective photoinduced charge separation in perylenediimide-pillar[5]arene rotaxanes.

Wavelength dependent photoextrusion and tandem photo-extrusion reactions of ninhydrin bis-acetals for the synthesis of 8-ring lactones, benzocyclobutenes and orthoanhydrides (2021)
Journal Article
Sun, W., Kayal, S., Raimbach, W. A. T., Sun, X. Z., Light, M. E., Hanson-Heine, M. W. D., …Harrowven, D. C. (2022). Wavelength dependent photoextrusion and tandem photo-extrusion reactions of ninhydrin bis-acetals for the synthesis of 8-ring lactones, benzocyclobutenes and orthoanhydrides. Chemical Communications, 58(10), 1546-1549. https://doi.org/10.1039/d1cc06800h

Ninhydrin bis-acetals give access to 8-ring lactones, benzocyclo-butenes and spirocyclic orthoanhydrides through photoextrusion and tandem photoextrusion reactions. Syntheses of fimbricalyxlactone B, isoshihunine and numerous biologically-relevant he... Read More about Wavelength dependent photoextrusion and tandem photo-extrusion reactions of ninhydrin bis-acetals for the synthesis of 8-ring lactones, benzocyclobutenes and orthoanhydrides.

Self-Optimization of Continuous Flow Electrochemical Synthesis Using Fourier Transform Infrared Spectroscopy and Gas Chromatography (2021)
Journal Article
Ke, J., Gao, C., Folgueiras-Amador, A. A., Jolley, K. E., de Frutos, O., Mateos, C., …George, M. W. (2022). Self-Optimization of Continuous Flow Electrochemical Synthesis Using Fourier Transform Infrared Spectroscopy and Gas Chromatography. Applied Spectroscopy, 76(1), 38-50. https://doi.org/10.1177/00037028211059848

A continuous-flow electrochemical synthesis platform has been developed to enable self-optimization of reaction conditions of organic electrochemical reactions using attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) and... Read More about Self-Optimization of Continuous Flow Electrochemical Synthesis Using Fourier Transform Infrared Spectroscopy and Gas Chromatography.

Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis (2021)
Working Paper
Reyt, G., Ramakrishna, P., Salas-Gonzalez, I., Fujita, S., Love, A., Tiemessen, D., …Salt, D. E. Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis

Lignin is a complex polymer precisely deposited in the cell wall of specialised plant cells, where it provides essential cellular functions. Plants coordinate timing, location, abundance and composition of lignin deposition in response to endogenous... Read More about Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis.

Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity (2021)
Journal Article
Howie, R. A., Elliott, L. D., Kayal, S., Sun, X. Z., Hanson-Heine, M. W., Hunter, J., …George, M. W. (2021). Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity. Organic Process Research and Development, 25(9), 2052-2059. https://doi.org/10.1021/acs.oprd.1c00089

Combining continuous photochemistry and flow reactions in high-temperature/high-pressure water has enabled us to integrate a multistep sequence into a single process with a reduction in reaction time to 24 h in batch. At the same time, applying this... Read More about Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity.

Multigram Synthesis of Trioxanes Enabled by a Supercritical CO2 Integrated Flow Process (2021)
Journal Article
Wu, L., Abreu, B. L., Blake, A. J., Taylor, L. J., Lewis, W., Argent, S. P., …George, M. W. (2021). Multigram Synthesis of Trioxanes Enabled by a Supercritical CO2 Integrated Flow Process. Organic Process Research and Development, 25(8), 1873-1881. https://doi.org/10.1021/acs.oprd.1c00111

Photochemical synthesis of highly reactive hydroperoxides and their conversion into useful products, such as 1,2,4-trioxanes, are of wide interest for synthetic organic chemistry and pharmaceutical manufacturing particularly because of their relevanc... Read More about Multigram Synthesis of Trioxanes Enabled by a Supercritical CO2 Integrated Flow Process.

Excited-State Switching in Rhenium(I) Bipyridyl Complexes with Donor-Donor and Donor-Acceptor Substituents (2021)
Journal Article
Sutton, J. J., Preston, D., Traber, P., Steinmetzer, J., Wu, X., Kayal, S., …Gordon, K. C. (2021). Excited-State Switching in Rhenium(I) Bipyridyl Complexes with Donor-Donor and Donor-Acceptor Substituents. Journal of the American Chemical Society, 143(24), 9082-9093. https://doi.org/10.1021/jacs.1c02755

The optical properties of two Re(CO)3(bpy)Cl complexes in which the bpy is substituted with two donor (triphenylamine, TPA, ReTPA2) as well as both donor (TPA) and acceptor (benzothiadiazole, BTD, ReTPA-BTD) groups are presented. For ReTPA2 the absor... Read More about Excited-State Switching in Rhenium(I) Bipyridyl Complexes with Donor-Donor and Donor-Acceptor Substituents.

Two chemically distinct root lignin barriers control solute and water balance (2021)
Journal Article
Reyt, G., Ramakrishna, P., Salas-González, I., Fujita, S., Love, A., Tiemessen, D., …Salt, D. E. (2021). Two chemically distinct root lignin barriers control solute and water balance. Nature Communications, 12(1), Article 2320. https://doi.org/10.1038/s41467-021-22550-0

Lignin is a complex polymer deposited in the cell wall of specialised plant cells, where it provides essential cellular functions. Plants coordinate timing, location, abundance and composition of lignin deposition in response to endogenous and exogen... Read More about Two chemically distinct root lignin barriers control solute and water balance.

N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach (2020)
Journal Article
Enujekwu, F. M., Zhang, Y., Ezeh, C. I., Zhao, H., Xu, M., Besley, E., …Wu, T. (2021). N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach. Applied Surface Science, 542, Article 148556. https://doi.org/10.1016/j.apsusc.2020.148556

A density functional theory study was conducted to analyze CO2 adsorption on defective and non-defective MoS2 surfaces with or without nitrogen doping. The MoS2_1VS and MoS2_1VMo_3NS were found exhibiting outstanding adsorption activity and stability... Read More about N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach.

Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding (2020)
Journal Article
Argent, S. P., Da Silva, I., Greenaway, A., Savage, M., Humby, J., Davies, A. J., …Schröder, M. (2020). Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding. Inorganic Chemistry, 59(21), 15646-15658. https://doi.org/10.1021/acs.inorgchem.0c01935

Designing porous materials which can selectively adsorb CO2 or CH4 is an important environmental and industrial goal which requires an understanding of the host-guest interactions involved at the atomic scale. Metal-organic polyhedra (MOPs) showing p... Read More about Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding.

Highly Ordered BN⊥–BN⊥ Stacking Structure for Improved Thermally Conductive Polymer Composites (2020)
Journal Article
Ghosh, B., Xu, F., Grant, D. M., Giangrande, P., Gerada, C., George, M. W., & Hou, X. (2020). Highly Ordered BN⊥–BN⊥ Stacking Structure for Improved Thermally Conductive Polymer Composites. Advanced Electronic Materials, 6(11), Article 2000627. https://doi.org/10.1002/aelm.202000627

The substantial heat generation in modern electronic devices is one of the major issues requiring efficient thermal management. This work demonstrates a novel concept for the design of thermally conducting networks inside a polymer matrix for the dev... Read More about Highly Ordered BN⊥–BN⊥ Stacking Structure for Improved Thermally Conductive Polymer Composites.

Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible (2020)
Journal Article
Elliott, L. D., Kayal, S., George, M. W., & Booker-Milburn, K. (2020). Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible. Journal of the American Chemical Society, 142(35), 14947-14956. https://doi.org/10.1021/jacs.0c05069

Time Dependent Density Functional Theory has been used to assist the design and synthesis of a series thioxanthone triplet sensitizers. Calculated energies of the triplet excited state (ET) informed both the type and position of auxochromes placed on... Read More about Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible.

Understanding the factors controlling the photo-oxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides (2020)
Journal Article
Keane, P. M., O'Sullivan, K., Poynton, F. E., Poulsen, B. C., Sazanovich, I. V., Towrie, M., …Kelly, J. M. (2020). Understanding the factors controlling the photo-oxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides. Chemical Science, 32, 8600-8609. https://doi.org/10.1039/d0sc02413a

Ruthenium polypyridyl complexes which can sensitise the photo-oxidation of nucleic acids and other biological molecules show potential for photo-therapeutic applications. In this article a combination of transient visible absorption (TrA) and time-re... Read More about Understanding the factors controlling the photo-oxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides.

Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry (2020)
Journal Article
Lee, D. S., Sharabi, M., Jefferson-Loveday, R., Pickering, S. J., Poliakoff, M., & George, M. W. (2020). Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry. Organic Process Research and Development, 24(2), 201-206. https://doi.org/10.1021/acs.oprd.9b00475

© 2020 American Chemical Society. We report the development of a scalable continuous Taylor vortex reactor for both UV and visible photochemistry. This builds on our recent report (Org. Process Res. Dev. 2017, 21, 1042) detailing a new approach to co... Read More about Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry.

Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions (2020)
Journal Article
Mangham, B., Hanson-Heine, M. W. D., Davies, E. S., Wriglesworth, A., George, M. W., Lewis, W., …Champness, N. R. (2020). Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions. Physical Chemistry Chemical Physics, 22(8), 4429-4438. https://doi.org/10.1039/c9cp06427c

This journal is © the Owner Societies. A strategy to create organic molecules with high degrees of radical spin multiplicity is reported in which molecular design is correlated with the behaviour of radical anions in a series of BODIPY dyads. Upon re... Read More about Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.

The effect of coordination of alkanes, Xe and CO2 (?1-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3 (2019)
Journal Article
Wu, X., Liu, Z., Murphy, T. S., Sun, X. Z., Hanson-Heine, M. W. D., Towrie, M., …George, M. W. (2019). The effect of coordination of alkanes, Xe and CO2 (η1-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3. Faraday Discussions, 220, 86-104. https://doi.org/10.1039/c9fd00067d

A combined experimental and theoretical study is presented of several ligand addition reactions of the triplet fragment 3CpMn(CO)2 formed upon photolysis of CpMn(CO)3. Experimental data are provided for reactions in n-heptane and perfluoromethylcyclo... Read More about The effect of coordination of alkanes, Xe and CO2 (?1-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3.

In Situ Sulfidation of Pd/C: A Straightforward Method for Chemoselective Conjugate Reduction by Continuous Hydrogenation (2019)
Journal Article
Moore, J. C., Howie, R. A., Bourne, S. L., Jenkins, G. N., Licence, P., Poliakoff, M., & George, M. W. (2019). In Situ Sulfidation of Pd/C: A Straightforward Method for Chemoselective Conjugate Reduction by Continuous Hydrogenation. ACS Sustainable Chemistry and Engineering, 7(19), 16814-16819. https://doi.org/10.1021/acssuschemeng.9b04347

A method has been developed for the in situ sulfidation of Pd/C under continuous flow. The approach provides a cheap, sustainable, and operationally convenient method for chemoselective conjugate reduction by continuous hydrogenation. High conversio... Read More about In Situ Sulfidation of Pd/C: A Straightforward Method for Chemoselective Conjugate Reduction by Continuous Hydrogenation.

Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy (2019)
Journal Article
Bartlett, S. A., Besley, N. A., Dent, A. J., Diaz-Moreno, S., Evans, J., Hamilton, M. L., …George, M. W. (2019). Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy. Journal of the American Chemical Society, 141(29), 11471-11480. https://doi.org/10.1021/jacs.8b13848

Complexes with weakly coordinating ligands are often formed in chemical reactions and can play key roles in determining the reactivity, particularly in catalytic reactions. Using time-resolved X-ray absorption fine structure (XAFS) spectroscopy in co... Read More about Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy.

A scaled CIS(D) based method for the calculation of valence and core electron ionization energies (2019)
Journal Article
Hanson-Heine, M. W. D., George, M. W., & Besley, N. A. (2019). A scaled CIS(D) based method for the calculation of valence and core electron ionization energies. Journal of Chemical Physics, 151(3), Article 034104. https://doi.org/10.1063/1.5100098

The calculation of electron ionisation energies is a key component for the simulation of photoelectron spectroscopy. CIS(D) is a perturbative doubles correction for the single excitation configuration interaction (CIS) method which provides a new appr... Read More about A scaled CIS(D) based method for the calculation of valence and core electron ionization energies.

Reversible adsorption of nitrogen dioxide within a robust porous metal–organic framework (2018)
Journal Article
Han, X., Godfrey, H. G., Briggs, L., Davies, A. J., Cheng, Y., Daemen, L. L., …Yang, S. (2018). Reversible adsorption of nitrogen dioxide within a robust porous metal–organic framework. Nature Materials, 17, 691-696. https://doi.org/10.1038/s41563-018-0104-7

Nitrogen dioxide (NO2) is a major air pollutant causing significant environmental and health problems. We report reversible adsorption of NO2 in a robust metal–organic framework. Under ambient conditions, MFM-300(Al) exhibits a reversible NO2 isother... Read More about Reversible adsorption of nitrogen dioxide within a robust porous metal–organic framework.

Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent (2018)
Journal Article
Wu, L., Lee, D. S., Boufroura, H., Poliakoff, M., & George, M. W. (2018). Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent. Chemphotochem, 2(7), 580-585. https://doi.org/10.1002/cptc.201800033

A range of 3?substituted oxepinones have been synthesised by the photooxidation of fulvenes with photochemically generated singlet oxygen (1O2) using carbon dioxide (CO2) as a solvent and a CO2?soluble porphyrin photosensitizer. The reactive intermed... Read More about Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent.

A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde (2018)
Journal Article
Hanson-Heine, M. W., Calladine, J. A., Yang, J., Towrie, M., Horvath, R., Besley, N. A., & George, M. W. (2018). A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde. Chemical Physics, 512, 44-52. https://doi.org/10.1016/j.chemphys.2018.04.014

© 2018 A combined experimental and theoretical study of the infrared (IR) spectra of 2-naphthaldehyde and 9-fluorenone in their ground and first excited singlet and triplet electronic states is presented. IR studies have also been carried out using s... Read More about A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde.

UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently (2018)
Journal Article
Poliakoff, M., Licence, P., & George, M. W. (2018). UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently. Current Opinion in Green and Sustainable Chemistry, 13, 146-149. https://doi.org/10.1016/j.cogsc.2018.04.011

Until now, much Green and Sustainable Chemistry has been focused on how chemicals are made. Here we suggest that, if chemistry is to contribute effectively to achieving the SDGs, we need to change the way that things are done at both ends of the chem... Read More about UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently.

Basis sets for the calculation of core-electron binding energies (2018)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (2018). Basis sets for the calculation of core-electron binding energies. Chemical Physics Letters, 699, https://doi.org/10.1016/j.cplett.2018.03.066

Core-electron binding energies (CEBEs) computed within a !self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the cor... Read More about Basis sets for the calculation of core-electron binding energies.

Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes (2018)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (in press). Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes. Chemical Physics Letters, https://doi.org/10.1016/j.cplett.2018.02.028

The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction with short-range corrected functionals. For C60 and C70 the X-ray emission spectra are insensitive to modest stru... Read More about Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes.

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems (2018)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (in press). Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems. Molecular Physics, 116(11), https://doi.org/10.1080/00268976.2018.1430388

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that exc... Read More about Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems.

Probing the carbon-hydrogen activation of alkanes following photolysis of Tp’Rh(CNR)(carbodiimide): a computational and time-resolved infrared spectroscopic study (2017)
Journal Article
Guan, J., Wriglesworth, A., Zhong Sun, X., Brothers, E. N., Zarić, S. D., Evans, M., …George, M. W. (2017). Probing the carbon-hydrogen activation of alkanes following photolysis of Tp’Rh(CNR)(carbodiimide): a computational and time-resolved infrared spectroscopic study. Journal of the American Chemical Society, https://doi.org/10.1021/jacs.7b12152

Carbon–hydrogen bond activation reactions of alkanes by Tp’Rh(CNR) (Tp’ = Tp = trispyrazolylborate or Tp* = tris(3,5-dimethylpyrazolyl)borate) were followed by timeresolved infrared spectroscopy (TRIR) in the υ(CNR) and υ(BH) spectral regions on Tp*R... Read More about Probing the carbon-hydrogen activation of alkanes following photolysis of Tp’Rh(CNR)(carbodiimide): a computational and time-resolved infrared spectroscopic study.

Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads (2017)
Journal Article
Pearce, N., Davies, E. S., Horvath, R., Pfeiffer, C. R., Sun, X., Lewis, W., …Champness, N. R. (2018). Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads. Physical Chemistry Chemical Physics, 20(2), https://doi.org/10.1039/c7cp06952a

Varying the degree of thionation of a series of naphthalene diimide (NDI) and naphthalic imides (NI) phenothiazine dyad systems afford a systematic approach for tuning of the system’s donor-acceptor energy gap. Each dyad was compared to model NDI/NI... Read More about Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.

The alteration of intra-ligand donor-acceptor interactions through torsional connectivity in substituted Re-dppz complexes (2017)
Journal Article
Adams, B., Shillito, G. E., Salm, H. V. D., Horvath, R., Larsen, C. B., Sun, . X., …Gordon, K. C. (2017). The alteration of intra-ligand donor-acceptor interactions through torsional connectivity in substituted Re-dppz complexes. Inorganic Chemistry, 56(21), 12967-12977. https://doi.org/10.1021/acs.inorgchem.7b01710

The ground and excited properties of a series of [ReCl(CO)3(dppz)] complexes with substituted donor groups have been investigated. Alteration of donor-acceptor communication through modulation of torsional angle and the number and nature of the donor... Read More about The alteration of intra-ligand donor-acceptor interactions through torsional connectivity in substituted Re-dppz complexes.

Continuous Photo-Oxidation in a Vortex Reactor: Efficient Operations Using Air Drawn from the Laboratory (2017)
Journal Article
Lee, D. S., Amara, Z., Clark, C. A., Xu, Z., Kakimpa, B., Morvan, H. P., …George, M. W. (2017). Continuous Photo-Oxidation in a Vortex Reactor: Efficient Operations Using Air Drawn from the Laboratory. Organic Process Research and Development, 21(7), 1042-1050. https://doi.org/10.1021/acs.oprd.7b00153

© 2017 American Chemical Society. We report the construction and use of a vortex reactor which uses a rapidly rotating cylinder to generate Taylor vortices for continuous flow thermal and photochemical reactions. The reactor is designed to operate un... Read More about Continuous Photo-Oxidation in a Vortex Reactor: Efficient Operations Using Air Drawn from the Laboratory.

Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies (2017)
Journal Article
Reinhard, M., Auböck, G., Besley, N. A., Clark, I. P., Greetham, G. M., Hanson-Heine, M. W., …Chergui, M. (2017). Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies. Journal of the American Chemical Society, 139(21), 7335-7347. https://doi.org/10.1021/jacs.7b02769

Ferrous iron(II) hexacyanide in aqueous solutions is known to undergo photoionization and photoaquation reactions depending on the excitation wavelength. To investigate this wavelength dependence, we implemented ultrafast two-dimensional UV transient... Read More about Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies.

Continuous niobium phosphate catalysed Skraup reaction for quinoline synthesis from solketal (2017)
Journal Article
Jin, J., Guidi, S., Amara, Z., Selva, M., George, M. W., & Poliakoff, M. (2017). Continuous niobium phosphate catalysed Skraup reaction for quinoline synthesis from solketal. Green Chemistry, 19(10), 2439-2447. https://doi.org/10.1039/C6GC03140D

Solketal is derived from the reaction of acetone with glycerol, a by-product product of the biodiesel industry. We report here the continuous reaction of solketal with anilines over a solid acid niobium phosphate (NbP), for the continuous generation... Read More about Continuous niobium phosphate catalysed Skraup reaction for quinoline synthesis from solketal.

Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy (2017)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (2017). Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics, 146(9), Article 094106. https://doi.org/10.1063/1.4977178

The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory is assessed. Accurate non-resonant X-ray emission spectra with the correct energy scale ar... Read More about Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy.

Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy (2017)
Journal Article
Black, F. A., Clark, C. A., Summers, G. H., Clark, I. P., Towrie, M., Penfold, T. J., …Gibson, E. A. (2017). Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy. Physical Chemistry Chemical Physics, 19(11), 7877-7885. https://doi.org/10.1039/c6cp05712h

Understanding what influences the formation and lifetime of charge-separated states is key to developing photoelectrochemical devices. This paper describes the use of time-resolved infrared absorption spectroscopy (TRIR) to determine the structure an... Read More about Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy.

Continuous N-alkylation reactions of amino alcohols using ?-Al2O3 and supercritical CO2: unexpected formation of cyclic ureas and urethanes by reaction with CO2 (2017)
Journal Article
Streng, E. S., Lee, D. S., George, M. W., & Poliakoff, M. (2017). Continuous N-alkylation reactions of amino alcohols using ?-Al2O3 and supercritical CO2: unexpected formation of cyclic ureas and urethanes by reaction with CO2. Beilstein Journal of Organic Chemistry, 13, https://doi.org/10.3762/bjoc.13.36

The use of ?-Al2O3 as a heterogeneous catalyst in scCO2, has be successfully applied to the amination of alcohols for the synthesis of N-alkylated heterocycles. The optimal reaction conditions (temperature and substrate flow rate) were determined usi... Read More about Continuous N-alkylation reactions of amino alcohols using ?-Al2O3 and supercritical CO2: unexpected formation of cyclic ureas and urethanes by reaction with CO2.

‘Ghost’ stories: sociocultural factors influencing tuberculosis treatment adherence in Ghana (2016)
Journal Article
Salifu, Y., Eliason, C., & Mensah, G. (2016). ‘Ghost’ stories: sociocultural factors influencing tuberculosis treatment adherence in Ghana. Primary Health Care, 26(10), 34-41. https://doi.org/10.7748/phc.2016.e1159

Background: Non-adherence to treatment is a major problem in tuberculosis (TB) control and leads to adverse outcomes and increased morbidity and mortality. Aim: To explore the experiences of TB patients taking anti-TB drugs in Ghana to improve treat... Read More about ‘Ghost’ stories: sociocultural factors influencing tuberculosis treatment adherence in Ghana.

Photochemistry of framework-supported M(diimine)(CO)₃X complexes in 3D Lithium-Carboxylate metal−organic frameworks: monitoring the effect of framework cations (2016)
Journal Article
Reade, T. J., Murphy, T. S., Calladine, J. A., Horvath, R., Clark, I. P., Greetham, G. M., …Champness, N. R. (2017). Photochemistry of framework-supported M(diimine)(CO)₃X complexes in 3D Lithium-Carboxylate metal−organic frameworks: monitoring the effect of framework cations. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 375(2084), https://doi.org/10.1098/rsta.2016.0033

The structures and photochemical behaviour of two new metal-organic frameworks are reported. Reaction of Re(2,2ʹ-bipyʹ-5,5ʹ-dicarboxylic acid)(CO)₃Cl or Mn(2,2ʹ-bipyʹ-5,5ʹ- dicarboxylic acid)(CO)₃Br with either LiCl or LiBr, respectively, produces si... Read More about Photochemistry of framework-supported M(diimine)(CO)₃X complexes in 3D Lithium-Carboxylate metal−organic frameworks: monitoring the effect of framework cations.

A laboratory-scale annular continuous flow reactor for UV photochemistry using excimer lamps for discrete wavelength excitation and its use in a wavelength study of a photodecarboxlyative cyclisation (2016)
Journal Article
DeLaney, E. N., Lee, D. S., Elliott, L. D., Jin, J., Booker-Milburn, K., Poliakoff, M., & George, M. W. (2017). A laboratory-scale annular continuous flow reactor for UV photochemistry using excimer lamps for discrete wavelength excitation and its use in a wavelength study of a photodecarboxlyative cyclisation. Green Chemistry, 19(6), 1431-1438. https://doi.org/10.1039/C6GC02888H

This paper describes a new annular reactor for continuous UV photochemistry, which uses easily interchangeable excimer lamps of different wavelengths. The reactor has narrow clearance to form thin films of material for efficient irradiation of molecu... Read More about A laboratory-scale annular continuous flow reactor for UV photochemistry using excimer lamps for discrete wavelength excitation and its use in a wavelength study of a photodecarboxlyative cyclisation.

The phase equilibrium and density studies of the ternary mixtures of CO2 + Ar + N2 and CO2 + Ar + H2, systems relevance to CCS technology (2016)
Journal Article
Ke, J., Suleiman, N., Sanchez-Vicente, Y., Murphy, T. S., Rodriguez, J., Ramos, A., …George, M. W. (2017). The phase equilibrium and density studies of the ternary mixtures of CO2 + Ar + N2 and CO2 + Ar + H2, systems relevance to CCS technology. International Journal of Greenhouse Gas Control, 56, 55-66. https://doi.org/10.1016/j.ijggc.2016.11.003

The p-T phase diagrams of two ternary systems (CO2 + Ar + N2 and CO2 + Ar + H2) have been measured at temperatures between 268 and 303 K using a fibre-optic phase equilibrium analyser. CO2, which is the major component, has a mole fraction ranging fr... Read More about The phase equilibrium and density studies of the ternary mixtures of CO2 + Ar + N2 and CO2 + Ar + H2, systems relevance to CCS technology.

Probing the use of long lived intra-ligand π-π * excited states for photocatalytic systems: a study of the photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)] (2016)
Journal Article
Summers, P. A., Calladine, J. A., Ibrahim, N., Kusumo, K. P., Clark, C. A., Sun, X., …George, M. W. (2017). Probing the use of long lived intra-ligand π-π * excited states for photocatalytic systems: a study of the photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)]. Polyhedron, 123, 259-264. https://doi.org/10.1016/j.poly.2016.11.005

We report the excited state photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)] (dppz-(CH3)2 = 11,12-dimethyl-dipyrido[3,2-a:2’,3’-c]phenazine) in CH3CN using timeresolved infrared (TRIR) and Fourier transform infrared (FTIR) spectroscopy. Ex... Read More about Probing the use of long lived intra-ligand π-π * excited states for photocatalytic systems: a study of the photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)].

Probing the excited state nature of coordination complexes with blended organic and inorganic chromophores using vibrational spectroscopy (2016)
Journal Article
Horvath, R., Huff, G. S., Gordon, K. C., & George, M. W. (2016). Probing the excited state nature of coordination complexes with blended organic and inorganic chromophores using vibrational spectroscopy. Coordination Chemistry Reviews, 325, 41-58. https://doi.org/10.1016/j.ccr.2016.04.007

The use of transient vibrational spectroscopy in the analysis of rhenium(I) and ruthenium(II) complexes is discussed. Particular focus is given to the use resonance Raman spectroscopy to probe initial photoexcitation and transient resonance Raman and... Read More about Probing the excited state nature of coordination complexes with blended organic and inorganic chromophores using vibrational spectroscopy.

Can aliphatic anchoring groups be utilised with dyes for p-type dye sensitized solar cells? (2016)
Journal Article
Hao, Y., Wood, C. J., Clark, C. A., Calladine, J. A., Horvath, R., Hanson-Heine, M. W. D., …Gibson, E. A. (2016). Can aliphatic anchoring groups be utilised with dyes for p-type dye sensitized solar cells?. Dalton Transactions, 45(18), 7708-7719. https://doi.org/10.1039/c6dt00146g

A series of novel laterally anchoring tetrahydroquinoline derivatives have been synthesized and investigated for their use in NiO-based p-type dye-sensitized solar cells. The kinetics of charge injection and recombination at the NiO-dye interface for... Read More about Can aliphatic anchoring groups be utilised with dyes for p-type dye sensitized solar cells?.

A Versatile Precursor System for Supercritical Fluid Electrodeposition of Main-Group Materials (2015)
Journal Article
Suleiman, N., Bartlett, P. N., Burt, J., Cook, D. A., Cummings, C. Y., George, M. W., …Zhang, W. (2016). A Versatile Precursor System for Supercritical Fluid Electrodeposition of Main-Group Materials. Chemistry - A European Journal, 22(1), 302-309. https://doi.org/10.1002/chem.201503301

For the first time, a versatile electrolyte bath is described that can be used to electrodeposit a wide range of p-block elements from supercritical difluoromethane (scCH2F2). The bath comprises the tetrabutylammonium chlorometallate complex of the e... Read More about A Versatile Precursor System for Supercritical Fluid Electrodeposition of Main-Group Materials.

A synthetic-dynamic method for water solubility measurements in high pressure CO2 using ATR–FTIR spectroscopy (2015)
Journal Article
Comak, G., Foltran, S., Ke, J., Pérez, E., Sánchez-Vicente, Y., George, M. W., & Poliakoff, M. (2016). A synthetic-dynamic method for water solubility measurements in high pressure CO2 using ATR–FTIR spectroscopy. Journal of Chemical Thermodynamics, 93, https://doi.org/10.1016/j.jct.2015.09.024

A new synthetic method for studying phase behaviour is described using Attenuated Total Reflection (ATR) spectroscopy. The method has been developed to provide relevant information on the solubility of water in CO2. The dew point of water has been de... Read More about A synthetic-dynamic method for water solubility measurements in high pressure CO2 using ATR–FTIR spectroscopy.

Comparison of rhenium–porphyrin dyads for CO₂ photoreduction: photocatalytic studies and charge separation dynamics studied by time-resolved IR spectroscopy (2015)
Journal Article
Windle, C. D., George, M. W., Perutz, R. N., Summers, P. A., Sun, X. Z., & Whitwood, A. C. (2015). Comparison of rhenium–porphyrin dyads for CO₂ photoreduction: photocatalytic studies and charge separation dynamics studied by time-resolved IR spectroscopy. Chemical Science, 6(12), 6847-6864. https://doi.org/10.1039/c5sc02099a

We report a study of the photocatalytic reduction of CO₂ to CO by zinc porphyrins covalently linked to [ReI(2,2′-bipyridine)(CO)₃L]⁺/⁰ moieties with visible light of wavelength >520 nm. Dyad 1 contains an amide C₆H₄NHC(O) link from porphyrin to bipyr... Read More about Comparison of rhenium–porphyrin dyads for CO₂ photoreduction: photocatalytic studies and charge separation dynamics studied by time-resolved IR spectroscopy.

Applying green chemistry to the photochemical route to artemisinin (2015)
Journal Article
Amara, Z., Bellamy, J. F. B., Horvath, R., Miller, S. J., Beeby, A., Burgard, A., …George, M. W. (2015). Applying green chemistry to the photochemical route to artemisinin. Nature Chemistry, 7(6), 489-495. https://doi.org/10.1038/nchem.2261

Artemisinin is an important antimalarial drug but, currently, the environmental and economic costs of its semi-synthetic production are relatively high. Most of these costs originate in the final chemical steps which follow a complex acid- and photo-... Read More about Applying green chemistry to the photochemical route to artemisinin.

Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins (2015)
Journal Article
Hanson-Heine, M. W., Wrigglesworth, A., Uroos, M., Calladine, J. A., Murphy, T. S., Hamilton, M., …George, M. W. (2015). Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins. Journal of Chemical Physics, 142(15), 1-7. https://doi.org/10.1063/1.4917311

In contrast to the ground state, the calculation of the infrared (IR) spectroscopy of molecular singlet excited states represents a substantial challenge. Here we use the structural IR fingerprint of the singlet excited states of a range of coumarin... Read More about Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins.

Photocatalytic hydroxylation of arylboronic acids using continuous flow reactors (2014)
Journal Article
Penders, I. G. T. M., Amara, Z., Horvath, R., Rossen, K., Poliakoff, M., & George, M. W. (in press). Photocatalytic hydroxylation of arylboronic acids using continuous flow reactors. RSC Advances, 5(9), https://doi.org/10.1039/c4ra15588b

The photocatalytic oxidation of mono- and di-substituted arylboronic acids to phenols has been investigated using a continuous flow photoreactor fitted with white LEDs. An EtOH–H2O solvent system accelerated conversion at 2 MPa; whereas reactions at... Read More about Photocatalytic hydroxylation of arylboronic acids using continuous flow reactors.

Photochemical Dihydrogen Production Using an Analogue of the Active Site of [NiFe] Hydrogenase (2014)
Journal Article
Summers, P. A., Dawson, J., Ghiotto, F., Hanson-Heine, M. W., Vuong, K. . Q., Davies, E. S., …Schröder, M. (2014). Photochemical Dihydrogen Production Using an Analogue of the Active Site of [NiFe] Hydrogenase. Inorganic Chemistry, 53(9), 4430-4439. https://doi.org/10.1021/ic500089b

The photoproduction of dihydrogen (H2) by a low molecular weight analogue of the active site of [NiFe] hydrogenase has been investigated by the reduction of the [NiFe2] cluster, 1, by a photosensitier PS (PS = [ReCl(CO)3(bpy)] or [Ru(bpy)3][PF6]2). R... Read More about Photochemical Dihydrogen Production Using an Analogue of the Active Site of [NiFe] Hydrogenase.

Calculating excited state properties using Kohn-Sham density functional theory (2013)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (2013). Calculating excited state properties using Kohn-Sham density functional theory. Journal of Chemical Physics, 138(6), Article 064101. https://doi.org/10.1063/1.4789813

The accuracy of excited states calculated with Kohn-Sham density functional theory using the maximum overlap method has been assessed for the calculation of adiabatic excitation energies, excited state structures, and excited state harmonic and anhar... Read More about Calculating excited state properties using Kohn-Sham density functional theory.

A Porous Framework Polymer Based on a Zinc(II) 4,4‘-Bipyridine-2,6,2‘,6‘-tetracarboxylate:  Synthesis, Structure, and “Zeolite-Like” Behaviors (2006)
Journal Article
Lin, X., Blake, A. J., Wilson, C., Sun, X. Z., Champness, N. R., George, M. W., …Schröder, M. (2006). A Porous Framework Polymer Based on a Zinc(II) 4,4‘-Bipyridine-2,6,2‘,6‘-tetracarboxylate:  Synthesis, Structure, and “Zeolite-Like” Behaviors. Journal of the American Chemical Society, 128(33), 10745-10753. https://doi.org/10.1021/ja060946u

The robust metal-organic framework compound {[Zn2(L)] ·4H2O}∞ I has been synthesized by hydrothermal reaction of ZnCl2 and 4,4′-bipyridine-2,6, 2′,6′-tetracarboxylic acid (H4L). Compound I crystallizes in a chiral space group, P42212, with the chiral... Read More about A Porous Framework Polymer Based on a Zinc(II) 4,4‘-Bipyridine-2,6,2‘,6‘-tetracarboxylate:  Synthesis, Structure, and “Zeolite-Like” Behaviors.