Charge density and topological analysis of pentafluorobenzoic acid

Citation
A. Bach et al., Charge density and topological analysis of pentafluorobenzoic acid, J PHYS CH A, 105(31), 2001, pp. 7405-7412
Citations number
34
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
1089-5639 → ACNP
Volume
105
Issue
31
Year of publication
2001
Pages
7405 - 7412
Database
ISI
SICI code
1089-5639(20010809)105:31<7405:CDATAO>2.0.ZU;2-D
Abstract
A charge density study of crystalline pentafluorobenzoic acid has been carr ied out using high-resolution X-ray diffraction data collected at 110 K. Tw o multipole refinement models based on the rigid-pseudoatom formalism were used for topological analysis, and the results were compared to those of th eoretical calculations for the isolated molecule. In an analysis of the top ological 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 distri bution of the nonbonded valence shell charge concentrations was studied at oxygen and fluorine atoms on the basis of experimental data.