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

• Authors: Bojidarka Ivanova , Michail Arnaudov
• Languages of publication: 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.

Keywords

EN

4′-substituted phenylthiolbenzoates; Ab initio calculations; Stereo structure; Vibrational analysis; IR spectral study

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2003
• Volume: 1
• Issue: 2
• Pages: 98-107

Dates

published

1 - 6 - 2003

online

1 - 6 - 2003

Contributors

author

Bojidarka Ivanova

• Department of Chemistry, University of Sofia, 1164, Sofia, Bulgaria

author

Michail Arnaudov

• Department of Chemistry, University of Sofia, 1164, Sofia, Bulgaria

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Identifiers

DOI

10.2478/BF02479262