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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Chinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China
Chinese Acad Sci, Grad Univ, Beijing, Peoples R ChinaChinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China
Han, Qing-Zhen
Zhao, Yue-Hong
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Chinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R ChinaChinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China
Zhao, Yue-Hong
Wen, Hao
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Chinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R ChinaChinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China
机构:
Chinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China
Chinese Acad Sci, Grad Univ, Beijing, Peoples R ChinaChinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China
Han, Qing-Zhen
Zhao, Yue-Hong
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R ChinaChinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China
Zhao, Yue-Hong
Wen, Hao
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h-index: 0
机构:
Chinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R ChinaChinese Acad Sci, Inst Proc Engn, Multiphase React Lab, Beijing, Peoples R China