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5. Quantum chemical study on insertion and abstraction reaction of dichlorocarbene with methyl alcohol

Quantum chemical study on insertion and abstraction reaction of dichlorocarbene with methyl alcohol

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：wrx5428167

【摘 要】

：

The insertion and abstraction reaction mechanisms of singlet and triplet CCl2 with CH3MH (M=O, S) have been studied by using the DFT, NBO and AIM methods. The g

【作 者】

：

ZhiFeng Li (1)  YuanCheng Zh 

【机 构】

：

1.CollegeofLifeScienceandChemistry,2.KeyLaboratoryofPolymerMaterialsofGansuProvince

【出 处】

：

中国科学：化学英文版

【发表日期】

：

2009年3期

【关键词】

：

CARBENE alcohol DFT NBO AIM INSERTION REACTION ABSTRACTION REACTION carbene alco 

【基金项目】

：

Supported by the National Natural Science Foundation of China (Grant No. 20335030),Foundation of Education Committee of Gansu Province (Grant No. 0708-11)

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The insertion and abstraction reaction mechanisms of singlet and triplet CCl2 with CH3MH (M=O, S) have been studied by using the DFT, NBO and AIM methods. The geometries of reactions, the transition state and products were completely optimized by B3LYP/6-

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