Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

2003/11/14 by A. Daniel Boese, Jan M. L. Martin
Physics and Astronomy · #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1021/jp0369589

published as Journal of Physical Chemistry A 108, 3085-3096 (2004) · J. Phys. Chem. A, in press (jp0369589); supplementary material (quartic force fields in machine-readable format) available at http://theochem.weizmann.ac.il/web/papers/azabenzenes.html

arxiv created 2003/11/14 · arxiv updated 2009/12/01

Abstract

Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.

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