Theoretical models have been used to derive rate coefficients for the unimolecular reaction pathways of two prototypical alkoxyl radicals (1-butoxyl and 2-pentoxyl) which can undergo 1,5 H-shift isomerisation yielding the corresponding delta-hydroxy alkyl radical. Special emphasis has been given to the contribution of tunnelling in the isomerisation channels which has not been accounted for in ...

The valorisation of 2,5-dimethylfuran over zeolites under catalytic fast pyrolysis conditions was analysed by on-line FTIR-MS. BTX and olefins correlate decrease with time on stream, whereas the isomerisation increases.

The tertiary to iso-butyl isomerisation of three-coordinate iron(II) diketiminate complexes is reported and a hydride intermediate is proposed on the basis of exchange experiments.

A novel iridium-catalysed tandem isomerisation/C-F bond formation from allylic alcohols and Selectfluor® to prepare α-fluorinated ketones as single constitutional isomers is reported.

Abstract The exclusive presence of ? -D-ribofuranose in nucleic acids is still a conundrum prebiotic chemistry, given that pyranose species are substantially more stable at equilibrium. However, precise characterisation the relative furanose/pyranose fraction temperatures higher than about 50 °C lacking. Here, we employ combination NMR measurements and statistical mechanics modelling to predict...

Stilbene (1,2-diphenylethylene) has shown an intriguing isomerisation behavior and may serve as a model system for ‘‘molecular switches’’ incorporating a C=C double bond. To evaluate the possible use of such molecules as molecular switches on semiconductor surfaces, the adsorption of cisand trans-stilbene on Si(100) has been investigated. Identification of both isomers is achieved by difference...

A systematic and automated search for chemical pathways of isomerisation between geometric and tautomeric forms of gas-phase thioformic acid (TFA) and its water complexes is performed using a global reaction route mapping (GRRM) method, and an uncovered pathway for cis-trans isomerisation in the thiol form of TFA has been explored through computations performed at CCSD(T)/6-311++G(2d,2p)//B3LYP...