The effects of substitutents in nickel dithiolenes on their complexing reactions with ethylene

被引:0
作者
Han, Qing-Zhen [1 ]
Zhang, He-Zhen [1 ]
Zhao, Yue-Hong [1 ]
Jiang, Zhao-Tan [2 ]
Wen, Hao [1 ]
机构
[1] Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China
[2] Beijing Inst Technol, Dept Phys, Beijing, Peoples R China
来源
2011 AASRI CONFERENCE ON ARTIFICIAL INTELLIGENCE AND INDUSTRY APPLICATION (AASRI-AIIA 2011), VOL 4 | 2011年
关键词
Nickel dithiolene; ethylene; substitutents effect; density-functional theory; OLEFINS; SEPARATION;
D O I
暂无
中图分类号
TP18 [人工智能理论];
学科分类号
081104 ; 0812 ; 0835 ; 1405 ;
摘要
The effects of substitutents on the complexing reaction between nickel dithiolenes and ethylene are studied using density-functional theory at the B3LYP/6-31G(d) level. Complete optimizations of all the stagnation points existing in the reaction potential profiles between ethylene and nickel dithiolenes with different substitutents are performed. The molecular geometry, electronic structure and thermodynamic properties are calculated at the same level, and IRC calculation is used to confirm the reaction mechanism. Effects of substitutents in nickel dithiolenes on the molecular geometry, charge distribution, reaction potential energy, rate constant, thermodynamic functions, and equilibrium constants are analyzed and compared. It is shown that the bond interaction and electronic transmission between nickel dithiolenes and ethylene, and the stability of stagnation points will be enhanged with increasing the electronegativity of the substituents of nickel dithiolenes, which will lead the increase of both the rate constants and the equilibrium constants.
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页码:260 / 263
页数:4
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