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Citation: GAO Li-guo, WANG Yong-cheng, GENG Zhi-yuan, CHEN Xiao-xia, DAI Guo-liang, WANG Dongmei. Theoretical Study of the Reaction of Sc⁺ and Ti⁺ with CS₂ in Gas Phase[J]. Acta Physico-Chimica Sinica, ;2005, 21(10): 1102-1107. doi: 10.3866/PKU.WHXB20051008 shu

Theoretical Study of the Reaction of Sc⁺ and Ti⁺ with CS₂ in Gas Phase

1.
College of Chemistry and Chemical Engineering, Northwest Normal University, Gansu Key Laboratory of Polymer Materials, Lanzhou 730070

Corresponding author: WANG Dongmei,
Received Date: 25 January 2005
Available Online: 15 October 2005

The reaction of Sc⁺ or Ti⁺ with CS₂, which was selected as a representative system of reactions of first early transition-metal ions with CS₂. The reaction mechanism of Sc⁺ or Ti⁺ in ground state and excitated state with CS₂ has been studied using the density functional theory (DFT) at B3LYP/6-311+G* level. The geometries for reactants, the transition states and the products were completely optimized. All the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate (IRC) calculations. A potential energies curve-crossing diagram was investigated for state correlation between early intermediate IM1 and reactants in the reaction of Sc⁺，Ti⁺ with CS₂. The result showed that the reaction mechanism between first early transition-metal ions and CS₂ was an insertion-elimination mechanism. The main reaction path channel was detected in the reaction of Sc⁺ or Ti⁺ ground state and excitated state with CS₂.
- Transition-metal ion;Carbon bisulfide;Reaction mechanism;Density functional theory
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Theoretical Study of the Reaction of Sc+ and Ti+ with CS2 in Gas Phase

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study of the Reaction of Sc⁺ and Ti⁺ with CS₂ in Gas Phase