Relative Stability ofcisandtransconformers of 2- and 3-fluorostyrene: An ab initio SCF-MO study
โ Scribed by J. J. C. Teixeira-Dias; P. J. A. Ribeiro-Claro
- Book ID
- 104877543
- Publisher
- Springer
- Year
- 1992
- Tongue
- English
- Weight
- 518 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1040-0400
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๐ SIMILAR VOLUMES
Ab initio SCF-MO calculations at the 3-21G P level with full geometry optimization were performed for cis-1, trans-l-and 2 fluoro-I ,3-butadiene. The critical points for the rotation around the central C-C bond arc located and discussed. Trans-l-fluorobutadiene has a stable gauche form ( f?= 40.0" )
RHF-SCF calculations with large basis sets, including d-functions, were carried out to investigate the interaction of lithium and sodium atoms with NO2 and to determine the molecular geometries of the charge-transfer complexes, LiNOl and NaNO,. Calculations predict a complex topology consisting of b