论文部分内容阅读
用密度泛函方法在UB3LYP/6-311++G(d,p)理论水平上研究了Ni~+在基态与CH_3CH_2CH_2NH_2的反应机理,全参数优化了[Ni,C_3,N,H_9]~+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CH_3CH_2CH_2NH_2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.
The reaction mechanism of Ni ~ + with CH_3CH_2CH_2NH_2 was studied at the theoretical level of UB3LYP / 6-311 ++ G (d, p) using density functional theory. All the parameters were optimized for [Ni, C_3, N, H_9] The geometries of the stationary sites on the ground-state potential energy surface were investigated and the transition states were also verified by the frequency analysis method and the intrinsic reaction coordinate (IRC) method. The results show that the reaction between the first transition metal ion Ni ~ + and CH_3CH_2CH_2NH_2 is inserted- Mechanism and calculates the most favorable channel for finding this reaction in the ground state.