All Outputs (96)

A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylazaarenes (2014)
Journal Article

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

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

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.

Inelastic neutron scattering study of binding of para-hydrogen in an ultra-microporous metal-organic framework (2014)
Journal Article

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.

Non-perturbative calculation of molecular magnetic properties within current-density functional theory (2014)
Journal Article

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.

Investigation of epimer formation in amide coupling reactions: an experiment for advanced undergraduate students (2014)
Journal Article

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

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 ?-acceptor phosphinine ligand (2014)
Journal Article

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 ?-acceptor phosphinine ligand.

Molecular dynamic simulations of the elastic and inelastic surface scattering of nanoparticles (2014)
Journal Article

Molecular dynamics calculations have been undertaken to simulate the collision of a solid, rotating nanoparticle with a planar, two-dimensional surface at thermal velocities (linear and rotational) equivalent to 500 K. During the course of a collisio... Read More about Molecular dynamic simulations of the elastic and inelastic surface scattering of nanoparticles.

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach (2014)
Journal Article

The essential aspects of zero-temperature grand-canonical ensemble density-functional theory are reviewed in the context of spin-density-functional theory and are used to highlight the assumption of symmetry between electron addition and subtraction... Read More about Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach.

Synthesis of toxyloxanthone B (2014)
Journal Article

A synthesis of the naturally occurring xanthone toxyloxanthone B is described, in which the key step is the regioselective addition of a methyl salicylate to a substituted benzyne followed by cyclization of the intermediate aryl anion to form the xan... Read More about Synthesis of toxyloxanthone B.

Critical influences on the rate of intramolecular vibrational redistribution: a comparative study of toluene, toluene-d3and p-fluorotoluene (2014)
Journal Article

High pressure studies of palladium and platinum thioether macrocyclic dihalide complexes (2014)
Journal Article

The mononuclear macrocyclic Pd(II) complex cis-[PdCl2([9 aneS3)] ([9]aneS3 = 1,4,7-trithiacyclononane) converts at 44 kbar into an intensely coloured chain polymer exhibiting distorted octahedral co-ordination at the metal centre and an unprecedented... Read More about High pressure studies of palladium and platinum thioether macrocyclic dihalide complexes.

Fullerenes as adhesive layers for mechanical peeling of metallic, molecular and polymer thin films (2014)
Journal Article

We show that thin films of C60 with a thickness ranging from 10 to 100 nm can promote adhesion between a Au thin film deposited on mica and a solution-deposited layer of the elastomer polymethyldisolaxane (PDMS). This molecular adhesion facilitates t... Read More about Fullerenes as adhesive layers for mechanical peeling of metallic, molecular and polymer thin films.

Studies on metal-organic frameworks of Cu(II) with isophthalate linkers for hydrogen storage (2014)
Journal Article

Hydrogen (H2) is a promising alternative energy carrier due to its environmental benefits, high energy density and its abundance. However, development of a practical storage system to enable the “Hydrogen Economy” remains a huge challenge. Metal-orga... Read More about Studies on metal-organic frameworks of Cu(II) with isophthalate linkers for hydrogen storage.

Exceptional gravimetric and volumetric hydrogen storage for densified zeolite templated carbons with high mechanical stability (2014)
Journal Article

Zeolite templating successfully generates carbons with high surface area and pore volume of ca. 3300 m2 g−1 and 1.6 cm3 g−1, respectively. The templated carbons have an exceptional gravimetric hydrogen uptake of 7.3 wt% at 20 bar and −196 °C, and a p... Read More about Exceptional gravimetric and volumetric hydrogen storage for densified zeolite templated carbons with high mechanical stability.