Geometries of secondary and tertiary benzylic cations, which have bulky substituents at a positions, were optimized by ab initw MO calculations at the RHF/6-31G\* and, in part, MP2/6-31G\* levels. Calculated #cu,r, which is the dihedral angle of the a-C -C bond with respect to the aromatic plane, is
Electronegativity, Resonance, and Steric Effects and the Structure of Monosubstituted Benzene Rings: An ab Initio MO Study
β Scribed by Campanelli, Anna Rita; Domenicano, Aldo; Ramondo, Fabio
- Book ID
- 120311824
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 164 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.
An ab initio study of O=N-N=S with full geometry optimization has been carried out to corroborate the presence of an interaction between the terminal atoms in this type of structure, which, in O=N-N=O, apparently stabilizes the cis conformer. Using the unscaled 4-31G basis set with a full set of d f