Theoretical Study on the Potential Energy Surface for the Reaction of the Silaformyl Anion with Carbon Disulfide
β Scribed by Qu, Zheng-wang; Li, Ze-sheng; Ding, Yi-hong; Sun, Chia-chung
- Book ID
- 126131383
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 227 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
## Abstract The complex potential energy surface of the gasβphase reaction of HB(H)BH^β^ with CS~2~ to give three lowβlying products [B~2~H~3~S]^β^+CS, [BH~2~CS]^β^+HBS, and [BH~3~CS]+BS^β^, involving nine [B~2~H~3~CS~2~]^β^ isomers and 12 transition states, has been investigated at the CCSD(T)/6β3
The structures, energetics, spectroscopies, and isomerization of the doublet Si 2 PO radical are explored at various levels. At the UB3LYP/6-311+G(2df) level, a total of 12 minimum isomers and 15 interconversion transition states are located. Four cyclic isomers are found to be thermodynamically and