TY - JOUR

T1 - Electrostatic Molecular Interaction from X-ray Diffraction Data

T2 - I. Development of the Method; Test on Pyrazine

AU - Moss, Grant

AU - Feil, Dirk

PY - 1981

Y1 - 1981

N2 - Electrostatic interaction is often an important part of the total interaction between molecules. It depends on the electron density distribution in the participating molecules, which can, in principle, be determined by X-ray diffraction methods. A method is described to calculate the electrostatic interaction between two nonpenetrating molecules by adding the pair-wise interaction between the constituent atoms. The molecular electron density distribution is expressed in terms of the densities corresponding with spherical atoms and deformations according to Hirshfeld's method. The electrostatic interaction between the various deformation densities is replaced by the interaction between the atomic multipole moments corresponding with the deformation densities. Application of the method to pyrazine, C4H4N2, showed qualitative agreement with results based on quantum-chemical calculations.

AB - Electrostatic interaction is often an important part of the total interaction between molecules. It depends on the electron density distribution in the participating molecules, which can, in principle, be determined by X-ray diffraction methods. A method is described to calculate the electrostatic interaction between two nonpenetrating molecules by adding the pair-wise interaction between the constituent atoms. The molecular electron density distribution is expressed in terms of the densities corresponding with spherical atoms and deformations according to Hirshfeld's method. The electrostatic interaction between the various deformation densities is replaced by the interaction between the atomic multipole moments corresponding with the deformation densities. Application of the method to pyrazine, C4H4N2, showed qualitative agreement with results based on quantum-chemical calculations.

U2 - 10.1107/S0567739481000880

DO - 10.1107/S0567739481000880

M3 - Article

SN - 0567-7394

VL - 37

SP - 414

EP - 421

JO - Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography

JF - Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography

IS - 3

ER -