All Outputs (57)

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., Kays, D. L., McMaster, J., Besley, N. A., & 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 (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 (2019)
Journal Article
Wu, X., Liu, Z., Murphy, T. S., Sun, X. Z., Hanson-Heine, M. W. D., Towrie, M., Harvey, J. N., & 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 (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.

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.

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.

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., Hanson-Heine, M. W. D., Horvath, R., Manici, V., Sun, X.-Z., Towrie, M., Wu, L., Zhang, X., & 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.

Reversible adsorption and confinement 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., Sheveleva, A. M., Tuna, F., McInnes, E. J., Sun, J., Drathen, C., George, M. W., Ramirez-Cuesta, A. J., Thomas, K. M., Schröder, M., & Yang, S. (2018). Reversible adsorption and confinement 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 and confinement 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., Jones, W. D., Towrie, M., Hall, M. B., & 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.-X., Lewis, W., McMaster, J., George, M. 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.-Z., Lucas, N. T., George, M. W., & 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., Pickering, S. J., Poliakoff, M., & 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
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
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.