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Experimental and Theoretical Study of the IR Spectrum and Barriers to Internal Rotation of 4-Hydroxypropyl-4'-Cyanobiphenyl
S. N. Zotov, K. V. Berezin, and V. V. Nechaev
Chernyshevsky State University, Saratov, 410026 Russia
Received October 16, 2002
Abstract: The IR absorption spectrum of polycrystalline 4-hydroxypropyl-4'-cyanobiphenyl is measured in a KBr pellet over the range 400–4000 cm–1. The structure of the molecule and the frequencies and the intensities of the bands in the spectrum are calculated in the approximation of the B3LYP hybrid density functional with the 6-31G(d) and 6-31+G(d) basis sets. The normal vibrations are reliably assigned by the method of linear scaling of frequencies, which made it possible to reproduce the experimental IR spectrum with high accuracy. The barriers to internal rotation of phenyl rings and three barriers for the hydroxypropyl radical are calculated.
© 2003 MAIK "Nauka/Interperiodica".
Optics and Spectroscopy, Vol. 95, No. 2, 2003, pp. 218–224. Translated from Optika i Spektroskopiya, Vol. 95, No. 2, 2003, pp. 236–242. Original Russian Text Copyright © 2003 by Zotov, Berezin, Nechaev.

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