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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3443

Title: Structure and vibrational spectra of the azabenzenes. A density functional study including exact exchange contributions
Authors: MARTIN, Jan
Van Alsenoy, C
Issue Date: 1996
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY, 100(17). p. 6973-6983
Abstract: The geometry and vibrational spectra of pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine, and s-tetrazine have been computed using the B3LYP density functional method and correlation consistent basis sets of spd and spdf quality. Empirical corrections have been applied to the computed bond distances. Computed harmonic frequencies are in very good to excellent agreement with the available experimental data; the only real deficiency seen is for the Kekule-type vibration, which appears to have some multireference character. Significant basis set effects are seen for the Kekule modes and for ''pinwheel''-type hydrogen motions. Empirically corrected B3LYP/cc-pVDZ and B3LYP/cc-pVTZ bond distances are in essentially complete agreement for CH distances, excellent agreement (0.001 Angstrom) for CC distances, and good agreement (0.002 Angstrom) for CN distances, but differ markedly (0.003-4 Angstrom) for NN distances. Computed B3LYP/cc-VTZ dipole moments are in excellent agreement with the available experimental values (about 0.05-0.1 D too low). The calculations are found to be valuable in verifying a number of less certain experimental vibrational assignments.
Notes: UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM. LIMBURGS UNIV CENTRUM,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3443
DOI: 10.1021/jp953168t
ISI #: A1996UG82300016
ISSN: 0022-3654
Type: Journal Contribution
Appears in Collections: Research publications

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