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

• Autorzy: Bojidarka Ivanova , Michail Arnaudov
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

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

• Czasopismo: Open Chemistry
• Rocznik: 2003
• Tom: 1
• Numer: 2
• Strony: 98-107

Daty

wydano

2003-06-01

online

2003-06-01

Twórcy

autor

Bojidarka Ivanova

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

autor

Michail Arnaudov

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

Bibliografia

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Identyfikatory

DOI

10.2478/BF02479262