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Experimental and Theoretical Study of the IR Spectrum of 4-Amyloxy-4'-Cyanobiphenyl
S. N. Zotov, K. V. Berezin, and V. V. Nechaev
Chernyshevsky State University, Saratov, 410026 Russia
Received April 15, 2003
Abstract: The IR absorption spectrum of polycrystalline 4-amyloxy-4'-cyanobiphenyl (5OCB) is measured
in a KBr pellet over the range 400–4000 cm–1. The structure of the molecule and the frequencies and 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. With the method of linear scaling of frequencies, 39 bands of the experimental IR spectrum are assigned. On the basis of calculations for related compounds, the vibrations belonging to the substituents and the biphenyl fragment are ascertained. It is shown that the IR absorption spectra of polycrystalline 4-hydroxypropyl-4'-cyanobiphenyl and 5OCB are almost identical and differ by the occurrence of three bands associated with vibrations localized on the oxyamyl radical.
© 2004 MAIK "Nauka/Interperiodica".
Optics and Spectroscopy, Vol. 96, No. 3, 2004, pp. 351–358. Translated from Optika i Spektroskopiya, Vol. 96, No. 3, 2004, pp. 396–403.Original Russian Text Copyright © 2004 by Zotov, Berezin, Nechaev.

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