Abstract
The possible modes of interconversion for cycloheptene have been studied by carrying out calculations in the CNDO/2 and MINDO/2 approximations.
The transition state of lower energy is found along an asymmetrical pathway from the chair form, which is the most stable conformation, to the twist-boat form; the calculated activation energy agrees with the experimental data obtained from DNMR measures. The possibility of a change in the inversion mechanism for benzocycloheptene is also discussed.
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Favini, G., Nava, A. Modes of interconversion in the cycloheptene ring. Theoret. Chim. Acta 31, 261–268 (1973). https://doi.org/10.1007/BF00526515
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DOI: https://doi.org/10.1007/BF00526515