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.

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