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| Ni+与CH3CH2CH2NH2反应机理的理论研究 | |
| 引用本文： | 张兴辉,王冬梅,耿志远.Ni+与CH3CH2CH2NH2反应机理的理论研究[J].原子与分子物理学报,2009,26(6):1009-1014. |
| 作者姓名： | 张兴辉 王冬梅 耿志远 |
| 作者单位： | 1. 甘肃联合大学化工学院,兰州,730010 2. 宝鸡文理学院化学化工系,宝鸡,721013 3. 西北师范大学化学化工学院,兰州,730070 |
| 基金项目： | 宝鸡文理学院重点科研项目 |
| 摘 要： | 用密度泛函方法在UB3LYP/6-311G++(d,p)理论水平上研究了Ni+在基态与CH3CH2CH2NH2的反应机理，全参数优化了Ni,C3,N,H9]+基态势能面上各驻点的几何构型，并用频率分析方法和内禀反应坐标（IRC）方法对过渡态进行了验证。结果表明第一过渡金属离子Ni+与CH3CH2CH2NH2的反应为插入-消去机理，并计算找到了基态下该反应的最有利通道。 |
| 关 键 词： | 密度泛函理论 反应机理 过渡金属离子 1-丙胺 |
Theoretical Study of the Mechanism for the Reaction of Ni+ with 1-Propanamine |
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| Zhang Xing-hui,Wang Dong-mei and Geng Zhi-yuan.Theoretical Study of the Mechanism for the Reaction of Ni+ with 1-Propanamine[J].Journal of Atomic and Molecular Physics,2009,26(6):1009-1014. | |
| Authors: | Zhang Xing-hui Wang Dong-mei and Geng Zhi-yuan |
| Abstract: | The reaction mechanism of Ni+ in ground state with CH3CH2CH2NH2 has been studied using the density functional theory(DFT) at UB3LYP/6-311++G(d,p) level.The geometries for reactants, the transition states and the products on the potential energy surface of Ni,C3,N,H9]+were completely optimized. All the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate calculations. The result showed that the reaction mechanism between Ni+ of first-row transition-metal ion and CH3CH2CH2NH2 was an insertion-elimination mechanism. The main reaction channel was defected in the reaction of Ni+ in groud state with CH3CH2CH2NH2. |
| Keywords: | density functional theory reaction mechanism transition-metal ion 1-propanamine |
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