Cr^+与甲胺反应脱CrH的气相机理研究

Study on gas-phase reaction mechanism of chromium hydride removing from reaction of chromium cation and methylamine

利用密度泛函理论(DFT)重点研究了Cr+与CH3NH2反应生成CrH的气相反应机理。在B3LYP/6-311++G(d,p)水平上,详细计算了各反应物、中间体、过渡态、产物的结构参数、振动频率和总能量值及相对能量值、零点能等相关数据,确定了反应势能面和反应路径,并对势能面及各静态点进行分析,理论计算优化出了Cr+与甲胺反应脱CrH的反应路径,并阐述了反应机理。

Density functional theory （DFT） was applied to investigate the gas-phase reaction mechanism of chromium hydride removing from reaction of chromium cation and methylamine. Reactants,intermediates, transition states,and structure parameters of product in the reaction were fully optimized at B3 LYP/6 -311 ＋ ＋ G （d, p） level of theory, and vibration frequency, total energies, relative energies, and zero point energies were also calculated at the same level. Potential energy surfaces （ PESs ） and reaction pathways of all the stationary points and transition states involved in the reaction were used to illustrate reaction mechanism. Results showed that the pathway for removing chromium hydride was found.