Charge density and topological analysis of pentafluorobenzoic acid

被引:93
|
作者
Bach, A
Lentz, D
Luger, P
机构
[1] Free Univ Berlin, Inst Chem Kristallog, D-14195 Berlin, Germany
[2] Free Univ Berlin, Inst Anorgan Chem & Analyt Chem, D-14195 Berlin, Germany
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 31期
关键词
D O I
10.1021/jp004626n
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A charge density study of crystalline pentafluorobenzoic acid has been carried out using high-resolution X-ray diffraction data collected at 110 K. Two multipole refinement models based on the rigid-pseudoatom formalism were used for topological analysis, and the results were compared to those of theoretical calculations for the isolated molecule. In an analysis of the topological parameters at the bond critical points, the discussion focuses on the C-F bond, the hydrogen bond, and intramolecular and intermolecular weak (FO)-O-... and (FF)-F-... ' interactions. Moreover, the geometrical distribution of the nonbonded valence shell charge concentrations was studied at oxygen and fluorine atoms on the basis of experimental data.
引用
收藏
页码:7405 / 7412
页数:8
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