Ab initio and infrared spectral study of 4′-substituted phenylthiolbenzoates-Reference-Cited by-同舟云学术

Ab initio and infrared spectral study of 4′-substituted phenylthiolbenzoates

Published:2003-06-01 Issue:2 Volume:1 Page:98-107
ISSN:2391-5420
Container-title:Open Chemistry
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Author:

Ivanova Bojidarka¹,Arnaudov Michail¹

Affiliation:

1. 1Department of Chemistry, University of Sofia, 1164, Sofia, Bulgaria

Abstract

AbstractThe geometry of the 4′-cyano-(4′-CNPTB) and the 4′-methoxy-(4′-MePTB) phenylthiolbenzoates were obtained by ab initio calculations employing 6–31G basis set at Hartee-Fock level of theory. The results predict an extended form of the molecules and torsional angle between the phenyl rings at 90.85(6)0 and 90.87(3)0, respectively. On the basis of vibrational analysis the frequency assignment was carried out. The calculated frequencies were compared with the experimental IR spectral data in carbon tetrachloride, carbon disulfide solutions and in solid state.

Publisher

Walter de Gruyter GmbH

Subject

Materials Chemistry,General Chemistry

Link

http://link.springer.com/content/pdf/10.2478/BF02479262.pdf

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