A localized molecular orbital approach to bond moment theory. II. The transferability of bond moment derivatives.

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概要

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• The transferability of bond moment derivatives(BMDs) in the bond moment theory was investigated by the use of localized molecular orbitals derived from INDO canonical orbitals. Five series of molecules were treated, two for a terminal C–H stretching motion and three for an O–H one. It is concluded that the transferability of BMDs with significant values is recognized among the molecules which have the same structure within the second neighbor bonds; it is also concluded that the changes in the molecular moiety beyond the third neighbor bonds slightly affect the BMDs of all the bonds, with the exception of the stretching one. These conclusions were confirmed by theoretical considerations, such as perturbation expansion.

• 公益社団法人 日本化学会の論文

著者

• Shinoda Hiroyuki

  Faculty of Pharmaceutical Science, Toyama Medical and Pharmaceutical University

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• A localized molecular orbital approach to bond moment theory. II. The transferability of bond moment derivatives.

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