Determination of Internal Rotation Barrier |
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| Authors: | Yanborisov V. M. Zaitsev M. Yu. Monakov Yu. B. |
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| Affiliation: | (1) Bashkortostan State University, Ufa, Bashkortostan, Russia |
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| Abstract: | 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. |
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