Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles

摘要

The geometry, vibrational wavenumbers, and thermodynamical parameters have been calculated using density functional methods (DFT) for benzonitrile (BN) and the six difluorobenzonitriles (DFBNs) of the series. The results were compared with the available experimental data, and correlations were established for the -C equivalent to N N and C-F moieties between the natural atomic charges and the geometrical parameters of the compounds. These relations were found as linear or slightly parabolic in most cases. Investigations were carried out to examine the effect of substituents on structural deformations and other properties. Correlations were also determined with the stretching vibrations. Other general conclusions have also been drawn. (c) 2006 Wiley Periodicals, Inc.