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2003 | 1 | 2 | 98-107
Article title

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

Content
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EN
Abstracts
EN
The 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

Journal
Year
Volume
1
Issue
2
Pages
98-107
Physical description
Dates
published
1 - 6 - 2003
online
1 - 6 - 2003
Contributors
  • Department of Chemistry, University of Sofia, 1164, Sofia, Bulgaria
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_BF02479262
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