期刊
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
卷 9, 期 7, 页码 968-974出版社
SPRINGERNATURE
DOI: 10.1039/c0pp00056f
关键词
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资金
- government of Saudi Arabia
- EaStCHEM computational facility
- Edinburgh School of Chemistry NMR facility
In a combined experimental and computational study of a group of para-substituted azobenzenes, the effects of substituents and solvent on the kinetics of thermal cis-to-trans isomerisation have been examined and the success of DFT calculations in predicting kinetic parameters assessed. Mono-substituted species are predicted to isomerise by inversion in both non-polar and polar solvent, whereas for push-pull azobenzenes the mechanism is predicted to change from inversion to rotation on going from non-polar to polar solvent. Computed free energies of activation qualitatively reproduce experimental trends but do not quantitatively predict the kinetics of cis-trans isomerisation. The polarisable continuum model of solvation fails to predict the experimentally observed influence of solvent on the entropy of activation.
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