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Conformational dependence of atomic multipole moments

✍ Scribed by U. Koch; P.L.A. Popelier; A.J. Stone

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 623 KB
Volume: 238
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00389-l

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✦ Synopsis

The influence of conformational changes on the molecular charge distribution is investigated for three model compounds: We show that local torsional effects, such as rotations about bonds directly connected to the atom of interest, have an important influence on the atomic charge distribution. The description of the electrostatic potential of flexible molecules can be significantly improved if the torsional dependence of the multipole moments is described by a short Fourier series.

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