Ab initio and infrared spectral study of 4′-substituted phenylthiolbenzoates
Abstract: 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.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Ab initio and infrared spectral study of 4′-substituted phenylthiolbenzoates ; volume:1 ; number:2 ; year:2003 ; pages:98-107 ; extent:10
Open chemistry ; 1, Heft 2 (2003), 98-107 (gesamt 10)
- Creator
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Ivanova, Bojidarka
Arnaudov, Michail
- DOI
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10.2478/BF02479262
- URN
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urn:nbn:de:101:1-2410171647491.326951921013
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:35 AM CEST
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Associated
- Ivanova, Bojidarka
- Arnaudov, Michail
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