All Outputs (151)

Tuning the electrical conductance of metalloporphyrin supramolecular wires (2016)
Journal Article
Noori, M., Aragones, A. C., Di Palma, G., Darwish, N., Bailey, S. W., Al-Galiby, Q., …Colin J., L. (in press). Tuning the electrical conductance of metalloporphyrin supramolecular wires. Scientific Reports, 6, Article 37352. https://doi.org/10.1038/srep37352

In contrast with conventional single-molecule junctions, in which the current flows parallel to the long axis or plane of a molecule, we investigate the transport properties of M(II)-5,15-diphenylporphyrin (M-DPP) single-molecule junctions (M=Co, Ni,... Read More about Tuning the electrical conductance of metalloporphyrin supramolecular wires.

Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks (2016)
Journal Article
Henley, A., Lennox, M. J., Easun, T. L., Moreau, F., Schröder, M., & Besley, E. (2016). Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks. Journal of Physical Chemistry C, 48(120), 27342-27348. https://doi.org/10.1021/acs.jpcc.6b08767

Density functional theory is employed to explore the binding of carbon dioxide and methane in a series of isoreticular metal–organic frameworks, with particular emphasis on understanding the impact of directly incorporated nitrogen and oxygen heteroa... Read More about Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks.

Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions (2016)
Journal Article
Manzi, L., Barrow, A. S., Scott, D., Layfield, R., Wright, T. G., Moses, J. E., & Oldham, N. J. (2016). Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions. Nature Communications, 7, Article 13288. https://doi.org/10.1038/ncomms13288

Specific interactions between proteins and their binding partners are fundamental to life processes. The ability to detect protein complexes, and map their sites of binding, is crucial to understanding basic biology at the molecular level. Methods th... Read More about Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions.

The effect of carboxylate position on the structure of a metal organic framework derived from cyclotriveratrylene (2016)
Journal Article
Martin, A. D., Easun, T. L., Argent, S. P., Lewis, W., Blake, A. J., & Schröder, M. (2016). The effect of carboxylate position on the structure of a metal organic framework derived from cyclotriveratrylene. CrystEngComm, 19(4), 603-607. https://doi.org/10.1039/c6ce01965j

Two cyclotriveratrylene-based ligands H3L1 and H3L2 have been synthesised using microwave heating and used in the formation of 1 [Zn2(L1)(DMA)2(CH3COO)] and 2 [Zn6(L2)4(DMA)6(H2O)5] (DMA = N,N-dimethylacetamide). 1 displays an unusual trigonal paddle... Read More about The effect of carboxylate position on the structure of a metal organic framework derived from cyclotriveratrylene.

A QM/MM study of the nature of the entatic state in plastocyanin (2016)
Journal Article
Hurd, C. A., Besley, N. A., & Robinson, D. (in press). A QM/MM study of the nature of the entatic state in plastocyanin. Journal of Computational Chemistry, https://doi.org/10.1002/jcc.24666

Plastocyanin is a copper containing protein that is involved in the electron transfer process in photosynthetic organisms. The active site of plastocyanin is described as an entatic state whereby its structure represents a compromise between the stru... Read More about A QM/MM study of the nature of the entatic state in plastocyanin.

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)].

Prioritizing Natural Product Diversity in a Collection of 146 Bacterial Strains Based on Growth and Extraction Protocols (2016)
Journal Article
Crüsemann, M., O’Neill, E. C., Larson, C. B., Melnik, A. V., Floros, D. J., da Silva, R. R., …Moore, B. S. (2017). Prioritizing Natural Product Diversity in a Collection of 146 Bacterial Strains Based on Growth and Extraction Protocols. Journal of Natural Products, 80(3), 588-597. https://doi.org/10.1021/acs.jnatprod.6b00722

In order to expedite the rapid and efficient discovery and isolation of novel specialized metabolites, while minimizing the waste of resources on rediscovery of known compounds, it is crucial to develop efficient approaches for strain prioritization,... Read More about Prioritizing Natural Product Diversity in a Collection of 146 Bacterial Strains Based on Growth and Extraction Protocols.

Transaminase triggered aza-Michael approach for the enantioselective synthesis of piperidine scaffolds (2016)
Journal Article
Ryan, J., Šiaučiulis, M., Gomm, A., Macia, B., O'Reilly, E., & Caprio, V. (in press). Transaminase triggered aza-Michael approach for the enantioselective synthesis of piperidine scaffolds. Journal of the American Chemical Society, 138(49), https://doi.org/10.1021/jacs.6b07024

The expanding “toolbox” of biocatalysts opens new opportunities to redesign synthetic strategies to target molecules by incorporating a key enzymatic step into the synthesis. Herein, we describe a general biocatalytic approach for the enantioselectiv... Read More about Transaminase triggered aza-Michael approach for the enantioselective synthesis of piperidine scaffolds.

Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption (2016)
Journal Article
Pop, F., Lewis, W., & Amabilino, D. B. (in press). Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption. CrystEngComm, 18(46), https://doi.org/10.1039/C6CE02157C

Mono- and di-alkylated 1,4-diketo-3,6-dithiophenylpyrrolo[3-4-c]pyrrole derivatives (TDPPs) have been synthesised and their solid state packing and absorption properties have been correlated. In this library of compounds the bulkier substituents dist... Read More about Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework (2016)
Journal Article
Benson, O., da Silva, I., Argent, S. P., Cabot, R., Savage, M., Godfrey, H. G., …Schröder, M. (2016). Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework. Journal of the American Chemical Society, 138(45), 14828–14831. https://doi.org/10.1021/jacs.6b08059

An amide-functionalized metal organic framework (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g–1 at 20 bar and 298 K. MFM-136 is the first example of an acylamide pyrimidyl isophthalate MOF without open metal sites and, thus, provide... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework (2016)
Journal Article
Benson, O., da Silva, I., Argent, S. P., Cabot, R., Savage, M., Godfrey, H. G., …Schröder, M. (2016). Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework. Journal of the American Chemical Society, 138(45), 14828-14831. https://doi.org/10.1021/jacs.6b08059

An amide-functionalized metal organic framework (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g–1 at 20 bar and 298 K. MFM-136 is the first example of an acylamide pyrimidyl isophthalate MOF without open metal sites and, thus, provide... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework.

Effect of the substitution position (2, 3 or 8) on the spectroscopic and photophysical properties of BODIPY dyes with a phenyl, styryl or phenylethynyl group (2016)
Journal Article
Orte, A., Debroye, E., Ruedas-Rama, M. J., Garcia-Fernandez, E., Robinson, D., Crovetto, L., …Boens, N. (in press). Effect of the substitution position (2, 3 or 8) on the spectroscopic and photophysical properties of BODIPY dyes with a phenyl, styryl or phenylethynyl group. RSC Advances, 6, https://doi.org/10.1039/C6RA22340K

A very active branch of organic chemistry is putting great effort in tailoring fluorescent dyes for a myriad of applications, from technological to bioanalytical and biomedical applications. Among the major families of fluorophores, those derived fro... Read More about Effect of the substitution position (2, 3 or 8) on the spectroscopic and photophysical properties of BODIPY dyes with a phenyl, styryl or phenylethynyl group.

Molecular and electronic structure of terminal and alkali metal-capped uranium(V) nitride complexes (2016)
Journal Article
King, D. M., Cleaves, P. A., Wooles, A. J., Gardner, B. M., Chilton, N. F., Tuna, F., …Liddle, S. T. (in press). Molecular and electronic structure of terminal and alkali metal-capped uranium(V) nitride complexes. Nature Communications, 7(13773), https://doi.org/10.1038/ncomms13773

Determining the electronic structure of actinide complexes is intrinsically challenging because inter-electronic repulsion, crystal field, and spin–orbit coupling effects can be of similar magnitude. Moreover, such efforts have been hampered by the l... Read More about Molecular and electronic structure of terminal and alkali metal-capped uranium(V) nitride complexes.

Solvent-induced on/off switching of intramolecular electron transfer in a cyanide-bridged trigonal bipyramidal complex (2016)
Journal Article
Wei, R. J., Nakahara, R., Cameron, J. M., Newton, G., Shiga, T., Sagayama, H., …Oshio, H. (2016). Solvent-induced on/off switching of intramolecular electron transfer in a cyanide-bridged trigonal bipyramidal complex. Dalton Transactions, 45(43), 17104-17107. https://doi.org/10.1039/C6DT03416K

A cyanide-bridged [Co3Fe2] cluster with trigonal bipyramidal geometry shows solvent-driven reversible on/off switching of its thermally induced electron-transfer-coupled spin transition (ETCST) behaviour.

Developing Mn-doped lead sulfide quantum dots for MRI labels (2016)
Journal Article
Turyanska, L., Moro, F., Patanè, A., Barr, J., Köckenberger, W., Taylor, A., …Thomas, N. R. (2016). Developing Mn-doped lead sulfide quantum dots for MRI labels. Journal of Materials Chemistry B, 4(42), 6797-6802. https://doi.org/10.1039/c6tb02574a

Magnetic interactions of Mn2+ions in lead sulfide (PbS) nanocrystals with protons in water are probed by NMR and MRI. A thin layer of capping molecules enables free solvent diffusion to the nanocrystal surface resulting in a decrease of proton relaxa... Read More about Developing Mn-doped lead sulfide quantum dots for MRI labels.

Metabolomics of aging assessed in individual parasitoid wasps (2016)
Journal Article
Kapranas, A., Snart, C. J., Williams, H. E. L., Hardy, I. C., & Barrett, D. A. (2016). Metabolomics of aging assessed in individual parasitoid wasps. Scientific Reports, 6(1), Article 34848. https://doi.org/10.1038/srep34848

Metabolomics studies of low-biomass organisms, such as small insects, have previously relied on the pooling of biological samples to overcome detection limits, particularly using NMR. We show that the differentiation of metabolite profiles of individ... Read More about Metabolomics of aging assessed in individual parasitoid wasps.

Heterogeneous Photocatalytic Click Chemistry (2016)
Journal Article
Wang, B., Durantini, J., Nie, J., Lanterna, A. E., & Scaiano, J. C. (2016). Heterogeneous Photocatalytic Click Chemistry. Journal of the American Chemical Society, 138(40), 13127-13130. https://doi.org/10.1021/jacs.6b06922

Copper-doped semiconductors are designed to photoassist the alkyne-azide cycloaddition catalysis by Cu(I). Upon irradiation, injection of electrons from the semiconductor into copper oxide nanostructures produces the catalytic Cu(I) species. The new... Read More about Heterogeneous Photocatalytic Click Chemistry.

Wavelength dependent photoelectron circular dichroism of limonene studied by femtosecond multiphoton laser ionization and electron-ion coincidence imaging (2016)
Journal Article
Rafiee Fanood, M. M., Janssen, M. M. H., & Powis, I. (in press). Wavelength dependent photoelectron circular dichroism of limonene studied by femtosecond multiphoton laser ionization and electron-ion coincidence imaging. Journal of Chemical Physics, 145(124320), Article 124320. https://doi.org/10.1063/1.4963229

Enantiomers of the monoterpene limonene have been investigated by (2+1) resonance enhanced multiphoton ionization and photoelectron circular dichroism employing tuneable, circularly polarized femtosecond laser pulses. Electron imaging detection provi... Read More about Wavelength dependent photoelectron circular dichroism of limonene studied by femtosecond multiphoton laser ionization and electron-ion coincidence imaging.

Amphiphilic block copolymers from a renewable ?-decalactone monomer: prediction and characterization of micellar core effects on drug encapsulation and release (2016)
Journal Article
Kakde, D., Taresco, V., Bansal, K. K., Magennis, E. P., Howdle, S. M., Mantovani, G., …Alexander, C. (in press). Amphiphilic block copolymers from a renewable Ɛ-decalactone monomer: prediction and characterization of micellar core effects on drug encapsulation and release. Journal of Materials Chemistry B, 44, https://doi.org/10.1039/C6TB01839D

Here we describe a methoxy poly(ethyleneglycol)-b-poly(ε-decalactone) (mPEG-b-PεDL) copolymer and investigate the potential of the copolymer as a vehicle for solubilisation and sustained release of indomethacin (IND). The indomethacin loading and rel... Read More about Amphiphilic block copolymers from a renewable ?-decalactone monomer: prediction and characterization of micellar core effects on drug encapsulation and release.

Hexagonal Boron Nitride Tunnel Barriers Grown on Graphite by High Temperature Molecular Beam Epitaxy (2016)
Journal Article
Cho, Y., Summerfield, A., Davies, A., Cheng, T. S., Smith, E. F., Mellor, C. J., …Novikov, S. V. (2016). Hexagonal Boron Nitride Tunnel Barriers Grown on Graphite by High Temperature Molecular Beam Epitaxy. Scientific Reports, 6(1), Article 34474. https://doi.org/10.1038/srep34474

We demonstrate direct epitaxial growth of high-quality hexagonal boron nitride (hBN) layers on graphite using high-temperature plasma-assisted molecular beam epitaxy. Atomic force microscopy reveals mono- and few-layer island growth, while conducting... Read More about Hexagonal Boron Nitride Tunnel Barriers Grown on Graphite by High Temperature Molecular Beam Epitaxy.