Semi-empirical calculations on the thermal cis-trans isomerization of 2-butene, 2-pentene, β-methylstyrene and stilbene
1972; Elsevier BV; Volume: 12; Issue: 3 Linguagem: Inglês
10.1016/0022-2860(72)87042-x
ISSN1872-8014
AutoresTiziana Beringhelli, A. Gavezzotti, M. Simonetta,
Tópico(s)Organic Electronics and Photovoltaics
ResumoThe activation energies for the cis-trans isomerization reactions of 2-butene, 2-pentene, β-methylstyrene and stilbene, as well as the enthalpy differences and the most stable conformations of the isomers, have been calculated by semi-empirical methods, and compared with experiment. The considerable agreement found is regarded as confirmation of the reliability of such methods in the understanding of reaction paths.
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