Computational study of the substitution effect on the mechanism for phospha-Wittig reaction
โ Scribed by Hsin-Yi Liao
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 540 KB
- Volume
- 124
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
## Abstract The reactants, products, and transition states of the CH~2~O + NO~2~ reaction on the ground electronic potential energy surface have been searched at both B3LYP/6โ311+G(d,p) and MPW1PW91/6โ311+G(3df,2p) levels of theory. The forward and reverse barriers are further improved by a modifie
## Abstract The mechanism for the reaction of HCO with HNO has been studied at the G2M level of theory, based on the geometric parameters optimized by the BH&HLYP/6โ311G(d, p) method. There are three direct hydrogen abstraction channels producing (1) H~2~CO + NO, (2) H~2~NO + CO, and (3) HNOH + CO