Theoretical studies on the structure of bicyclobutane and bicyclobutyl radicals
β Scribed by Pacansky, J.; Yoshimine, M.
- Book ID
- 121183828
- Publisher
- American Chemical Society
- Year
- 1985
- Tongue
- English
- Weight
- 421 KB
- Volume
- 89
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
The experimental a(31p) hyperfine splitting (hfs) constants of the phosphonyl radicals Y21;O (Y = Me, OMe, NMe 2) are fairly well reproduced by ab initio calculations at the UMP2/DZP//TZP level of theory. The large increase observed experimentally in a(31p) with increasing electronegativity of the o
## Abstract The spin densities of the radical anions from 4βmethylcatechol, 4βcarboxylic catechol, and 3βmethylcatechol were calculated by means of the INDO method with the geometrical parameter adjusting method. The observed protion hyperfine coupling constants were exactly reproduced.
Geometry optimization and harmonic vibrational analysis were carried out for new radicals, SiNNH and SiCOH, as well as their isomers, HSiNN and HSiCO, at several levels of ab initio SCF calculations (ROHF, UHF and MCSCF) with the 6-3 1G' basis set. To examine the effects of electron correlation on t