The 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. © 1972.
Semi-empirical calculations on the thermal cis-trans isomerization of 2-butene, 2-pentene, β-methylstyrene and stilbene / T. Beringhelli, A. Gavezzotti,M. Simonetta. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - 12:3(1972), pp. 333-342. [10.1016/0022-2860(72)87042-X]
Semi-empirical calculations on the thermal cis-trans isomerization of 2-butene, 2-pentene, β-methylstyrene and stilbene
T. BeringhelliPrimo
;A. GavezzottiSecondo
;
1972
Abstract
The 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. © 1972.
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