Conformational dependence of atomic multipole moments

U. Koch; P. L A Popelier; A. J. Stone

doi:10.1016/0009-2614(95)00389-l

Conformational dependence of atomic multipole moments

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Abstract

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 multiple moments is described by a short Fourier series. © 1995.

Original language	English
Pages (from-to)	253-260
Number of pages	7
Journal	Chemical Physics Letters
Volume	238
Issue number	4-6
DOIs	https://doi.org/10.1016/0009-2614(95)00389-l
Publication status	Published - 2 Jun 1995

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title = "Conformational dependence of atomic multipole moments",

abstract = "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 multiple moments is described by a short Fourier series. {\textcopyright} 1995.",

author = "U. Koch and Popelier, {P. L A} and Stone, {A. J.}",

note = "Times Cited: 29",

year = "1995",

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doi = "10.1016/0009-2614(95)00389-l",

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T1 - Conformational dependence of atomic multipole moments

AU - Koch, U.

AU - Popelier, P. L A

AU - Stone, A. J.

N1 - Times Cited: 29

PY - 1995/6/2

Y1 - 1995/6/2

N2 - 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 multiple moments is described by a short Fourier series. © 1995.

AB - 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 multiple moments is described by a short Fourier series. © 1995.

U2 - 10.1016/0009-2614(95)00389-l

DO - 10.1016/0009-2614(95)00389-l

M3 - Article

SN - 1873-4448

VL - 238

SP - 253

EP - 260

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Conformational dependence of atomic multipole moments

Abstract

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