Conformational analysis—CXIX : Charge distribution in the molecular mechanics method |
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| Authors: | Norman L. Allinger Michael T. Wuesthoff |
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| Affiliation: | Department of Chemistry, University of Georgia, Athens, GA 30601, U.S.A. |
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| Abstract: | The method originally proposed by Smith and Eyring for calculating dipole moments of molecules by taking into account the effect of induction and the polarizability of bonds has been extended from an adjacent-bond to an all-bond procedure.The method is applied to some simple mono- and dihalogen compounds. Total dipole moments are reasonably well calculated. The dipole moments of 1,2-diaxial dihalides are correctly calculated for the first time. |
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