引用本文:
Chuan Lu, Wan Yong Ma, Yu Zhen Fang, Jian Hua Zhou. Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene[J]. Chinese Chemical Letters,
2009, 20(3): 374-377.
doi:
10.1016/j.cclet.2008.12.007
Citation: Chuan Lu, Wan Yong Ma, Yu Zhen Fang, Jian Hua Zhou. Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene[J]. Chinese Chemical Letters, 2009, 20(3): 374-377. doi: 10.1016/j.cclet.2008.12.007
Citation: Chuan Lu, Wan Yong Ma, Yu Zhen Fang, Jian Hua Zhou. Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene[J]. Chinese Chemical Letters, 2009, 20(3): 374-377. doi: 10.1016/j.cclet.2008.12.007
Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene
摘要:
The insertion reactions of germylene into C-Cl 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 △EST 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-Cl bond of 1-chorobenzene.
English
Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene
Abstract:
The insertion reactions of germylene into C-Cl 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 △EST 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-Cl bond of 1-chorobenzene.
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Key words:
- Germylene
- / Insertion reactions
- / Density functional theory
- / 1-Chorobenzene
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