2006
DOI: 10.1002/qua.21210
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Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles

Abstract: ABSTRACT: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 OC'N and COF 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. Investigati… Show more

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Cited by 16 publications
(5 citation statements)
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“…[34]. molecular structure of 2-ClBN is compared with the available X-ray diffraction data of benzonitrile [22]. Most of the optimized bond lengths by B3LYP is slightly larger than the experimental values.…”
Section: Molecular Geometrymentioning
confidence: 97%
“…[34]. molecular structure of 2-ClBN is compared with the available X-ray diffraction data of benzonitrile [22]. Most of the optimized bond lengths by B3LYP is slightly larger than the experimental values.…”
Section: Molecular Geometrymentioning
confidence: 97%
“…The characteristic wavenumbers of C{N stretching vibrations of benzonitriles [53][54][55] fall in the spectral range 2220-2240 cm -1 with an IR intensity that varies from medium weak to strong depending on the substituents. Their vibrational wavenumber and IR intensity have been correlated to the Hammett-type substitution parameters both experimentally and theoretically [56][57][58].…”
Section: Vibrations Of the (C{n) Groupmentioning
confidence: 99%
“…(A slightly smaller value, 121.16°, was obtained by remeasuring some transitions in the microwave spectra of cyanobenzene and its isotopomers ,,, Accumulating computational evidence (see also ref ) has pointed to the need of reanalyzing our previously collected electron diffraction data in order to enhance the reliability of the experimental geometries.…”
Section: Introductionmentioning
confidence: 99%