Outputs (99)

Tuning the interactions between electron spins in fullerene-based triad systems (2014)
Journal Article
Lebedeva, M. A., Chamberlain, T. W., Davies, E. S., Thomas, B. E., Schröder, M., & Khlobystov, A. N. (2014). Tuning the interactions between electron spins in fullerene-based triad systems. Beilstein Journal of Organic Chemistry, 10, https://doi.org/10.3762/bjoc.10.31

A series of six fullerene-linker-fullerene triads have been prepared by the stepwise addition of the fullerene cages to bridging moieties thus allowing the systematic variation of fullerene cage (C60 or C70) and linker (oxalate or terephthalate) and... Read More about Tuning the interactions between electron spins in fullerene-based triad systems.

Isolation and Characterisation of 2-Tert-butyl-8-hydroxyquinoline as a Crystalline Solid and Its Blue Fluorescent Li Complex (2014)
Journal Article
Kathirgamanathan, P., Surendrakumar, S., Ravichandran, S., & Blake, A. J. (2014). Isolation and Characterisation of 2-Tert-butyl-8-hydroxyquinoline as a Crystalline Solid and Its Blue Fluorescent Li Complex. Advances in Materials Science and Engineering, 2014, 1-5. https://doi.org/10.1155/2014/510960

2-Tert-butyl-8-hydroxyquinoline (2-TB-8-hq) has been isolated as a crystalline solid and its X-ray structure elucidated, resolving three decades of controversy, since it was previously wrongly reported as yellow oil by some other workers. An improved... Read More about Isolation and Characterisation of 2-Tert-butyl-8-hydroxyquinoline as a Crystalline Solid and Its Blue Fluorescent Li Complex.

A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylazaarenes (2014)
Journal Article
Roy, I. D., Burns, A. R., Pattison, G., Michel, B., Parker, A. J., & Lam, H. W. (2014). A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylazaarenes. Chemical Communications, 50(22), https://doi.org/10.1039/C4CC00340C

A 2,4,6-trialkylanilide-containing chiral diene has been identified as a superior ligand for the enantioselective rhodiumcatalyzed arylation of alkenylazaarenes with arylboronic acids.

Evaluating the effects of carbon nanoreactor diameter and internal structure on the pathways of the catalytic hydrosilylation reaction (2014)
Journal Article
Solomonsz, W. A., Rance, G. A., & Khlobystov, A. N. (2014). Evaluating the effects of carbon nanoreactor diameter and internal structure on the pathways of the catalytic hydrosilylation reaction. Small, 10(9),

Three different types of carbon nanoreactors, double-walled nanotubes (DWNT), multi-walled nanotubes (MWNT) and graphitised carbon nanofibers (GNF) have been appraised for the first time as containers for the reactions of phenylacetylene hydrosilylat... Read More about Evaluating the effects of carbon nanoreactor diameter and internal structure on the pathways of the catalytic hydrosilylation reaction.

Quinones as Dienophiles in the Diels-Alder Reaction: History and Applications in Total Synthesis (2014)
Journal Article
Nawrat, C. C., & Moody, C. J. (2014). Quinones as Dienophiles in the Diels-Alder Reaction: History and Applications in Total Synthesis. Angewandte Chemie International Edition, 53(8), 2056-2077. https://doi.org/10.1002/anie.201305908

In the canon of reactions available to the organic chemist engaged in total synthesis, the Diels–Alder reaction is among the most powerful and well understood. Its ability to rapidly generate molecular complexity through the simultaneous formation of... Read More about Quinones as Dienophiles in the Diels-Alder Reaction: History and Applications in Total Synthesis.

Non-perturbative calculation of molecular magnetic properties within current-density functional theory (2014)
Journal Article
Tellgren, E. I., Teale, A. M., Furness, J. W., Lange, K., Ekström, U., & Helgaker, T. (2014). Non-perturbative calculation of molecular magnetic properties within current-density functional theory. Journal of Chemical Physics, 140(3), https://doi.org/10.1063/1.4861427

We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic elds are treated non-perturbatively, which enables the study of both magnetic response properties and the... Read More about Non-perturbative calculation of molecular magnetic properties within current-density functional theory.

Inelastic neutron scattering study of binding of para-hydrogen in an ultra-microporous metal-organic framework (2014)
Journal Article
Yang, S., Ramirez - Cuesta, A. J., & Schröder, M. (2014). Inelastic neutron scattering study of binding of para-hydrogen in an ultra-microporous metal-organic framework. Chemical Physics, 428, https://doi.org/10.1016/j.chemphys.2013.11.004

Metal-organic framework (MOF) materials show promise for H2 storage and it is widely predicted by computational modelling that MOFs incorporating ultra-micropores are optimal for H2 binding due to enhanced overlapping potentials. We report the invest... Read More about Inelastic neutron scattering study of binding of para-hydrogen in an ultra-microporous metal-organic framework.

Investigation of epimer formation in amide coupling reactions: an experiment for advanced undergraduate students (2014)
Journal Article
Fray, M. J. (2014). Investigation of epimer formation in amide coupling reactions: an experiment for advanced undergraduate students. Journal of Chemical Education, 91(1), https://doi.org/10.1021/ed400255q

An experiment is described to investigate how the choice of coupling agent and reaction conditions affects the ratio of epimers formed in the sensitive amide-coupling reaction between N-Boc or N-benzoyl (R)-phenylglycine and (S)-valine methyl ester.... Read More about Investigation of epimer formation in amide coupling reactions: an experiment for advanced undergraduate students.

Synthesis of macrolactam analogues of radicicol and their binding to heat shock protein Hsp90 (2014)
Journal Article
Dutton, B. L., Kitson, R. R., Parry-Morris, S., Roe, S. M., Prodromou, C., & Moody, C. J. (2014). Synthesis of macrolactam analogues of radicicol and their binding to heat shock protein Hsp90. Organic and Biomolecular Chemistry, 12(8), https://doi.org/10.1039/C3OB42211A

A series of macrolactam analogues of the naturally occurring resorcylic acid lactone radicicol have been synthesised from methyl orsellinate in 7 steps, involving chlorination, protection of the two phenolic groups, and hydrolysis to the benzoic acid... Read More about Synthesis of macrolactam analogues of radicicol and their binding to heat shock protein Hsp90.

A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand (2014)
Journal Article
Aguado-Ullate, S., Baker, J., González-González, V., Müller, C., Hirst, J., & Carbó, J. J. (2014). A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand. Catalysis Science and Technology, 4, https://doi.org/10.1039/C3CY00956D

The factors governing the activity in Rh-catalyzed hydroformylation were investigated using a set of computational tools. We performed DFT calculations on the phosphinine- modified Rh catalyst [HRh(CO)3(PC5H2R3)] and compared it to the phosphane-modi... Read More about A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand.