Force field calculation of the out-of-plane fundamental modes of tellurophene and selenophene
β Scribed by Aldo Santucci; Giulio Paliani; Rosario Sergio Cataliotti
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 440 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The normal coordinate and force field analysis we have previously undertaken for the in-plane motions of tellurophene and selenophene is completed in this paper with the calculation of the A2 and B2 (A") modes due to the out-of-plane bendings in these molecules. Force and interaction constants and thermodynamic functions are reported and discussed.
π SIMILAR VOLUMES
The in-plane harmonic force field for benzene has been calculated at the CCSD level of theory using a large COVTZ basis set (318 functions in 234 contractions). The computed harmonic frequencies deviate on average 2.4% from experimental estimates. Comparison with previous theoretical harmonic freque