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Hydrogen bond effects on the fundamental vibration frequencies of pyridine
K. V. Berezin, V. V. Nechaev, S. N. Zotov
Chernyshevsky State University, Saratov, 410026 Russia
Original article submitted June 26, 2003
Abstract: The IR band structure and intensities, as well as normal vibration frequencies, are calculated by the density
functional method using the Becke exchange functional and the Lee–Yang–Parr (B3LYP) correlation
functional with the 6-311+G(d, p) basis set for pyridine and water molecules and for 1:1 and 1:2 hydrogenbonded
complexes (pyridine…H2O and pyridine…D2O). The structures of the hydrogen-bonded complexes
are established. The characteristicity of the fundamental vibration frequencies and absolute IR intensities of
pyridine in its hydrogen-bonded complexes is analyzed. The solvent effect is investigated within the
framework of the self-consistent reactive field (SCRF) model. The thermodynamic characteristics of
complexation are calculated using the modified G1, G2, and G2(MP2) models and the B3LYP/6-311+G(d,
p) theoretical method including the basis set superposition error (BSSE).
© 2004 Springer Science+Business Media, Inc.
Copyrig Journal of Structural Chemistry, Vol. 45, No. 3, pp. 388-394, 2004
Original Russian Text Copyright © 2004 by K. V. Berezin, V. V. Nechaev, and S. N. Zotov

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