Theoretical investigation on the conformational preferences of sulfinimines
β Scribed by Bharatam, Prasad V.; UppalAmita, Punam; Amita, ; Kaur, Damanjit
- Book ID
- 118264430
- Publisher
- Royal Society of Chemistry
- Year
- 2000
- Tongue
- English
- Weight
- 174 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1472-779X
- DOI
- 10.1039/a907865g
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π SIMILAR VOLUMES
Ab initio SCF and CI calculations xc reported which find the cyclic conformer of czone to Iic 16 kczl/mole above the preferred (open-chain) form of this substance. Polarization functions ir! the A0 basis set are found to be quite important in this dctcrmination, strongly favorin g the cyclic species
Quantum-chemical calculations are used to investigate the conformational structure of 2,2'-bithiophene taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a doublezeta polarized (DZP) basis set. The energetics