Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene |
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Authors: | Chuan Lu Wan Yong Ma Yu Zhen Fang Jian Hua Zhou |
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Institution: | School of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250353, China |
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Abstract: | The insertion reactions of germylene into C-CI bond of 1-chorobenzene have been explored using density functional theory.Five germylene species have been chosen for systematically studying. All the stationary points were determined at the B3LYP/6-311 +G (d, p) level of the theory. The results show that, the smaller the AEsT of germylene, the lower the barrier height, and the electropositive substituents on the germylene can increase the reaction activity and exothermicity of insertion into C-CI bond of 1-chorobenzene. |
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Keywords: | Germylene Insertion reactions Density functional theory l-Chorobenzene |
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