The interrelation between the experimental heights of the potential barrier to internal rotation about the C-C bond and those calculated by the semiempirical and nonempirical quantum-chemical methods for 25 compounds was studied. The height of the potential barrier to internal rotation about the C-C bond can be determined by the AM1 semiempirical method with correction introduced according to the correlation dependence established.
Russian Journal of Applied Chemistry – Springer Journals
Published: Oct 13, 2004
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