AM1 molecular orbital method uing the unrestricted Hartree-F&( UHF) calculations has been applied to investigkte the thermal reaction of cyclohexadiene and methyl crotonate. The calculated reed& iqdicate that the thermal Diels-Alder reaction proceeds to product through the concerted path and two rad
β¦ LIBER β¦
Quantum chemical study on insertion and abstraction reaction of dichlorocarbene with methyl alcohol and methyl mercaptan
β Scribed by ZhiFeng Li; YuanCheng Zhu; HuiXue Li; XinWen Liu; XiaoQuan Lu
- Publisher
- SP Science China Press
- Year
- 2009
- Tongue
- English
- Weight
- 936 KB
- Volume
- 52
- Category
- Article
- ISSN
- 1674-7291
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## Abstract The radicalβmolecule reaction mechanism of CH~3~ with NO~x~ (__x__ = 1, 2) has been explored theoretically at the B3LYP/6β311G(d,p) and MCβQCISD (singleβpoint) levels of theory. For the singlet potential energy surface (PES) of the CH~3~ + NO~2~ reaction, it is found that the carbon to