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 hydrogen-bonded 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).
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Original Russian Text Copyright © 2004 by K. V. Berezin, V. V. Nechaev, and S. N. Zotov
Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 3, pp. 412–418, May–June, 2004.
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Berezin, K.V., Nechaev, V.V. & Zotov, S.N. Hydrogen bond effects on the fundamental vibration frequencies of pyridine. J Struct Chem 45, 388–394 (2004). https://doi.org/10.1007/s10947-005-0004-y
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DOI: https://doi.org/10.1007/s10947-005-0004-y