| Cr^＋与甲胺反应脱CrH的气相机理研究 |
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| 引用本文： | 王标,鲁效庆,郭文跃.Cr^＋与甲胺反应脱CrH的气相机理研究[J].化工科技市场,2009,32(4):15-17. |
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| 作者姓名： | 王标 鲁效庆 郭文跃 |
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| 作者单位： | 1. 同济大学材料科学与工程学院,上海,200092
2. 中国石油大学物理科学与技术学院 |
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| 摘 要： | 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。
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| 关 键 词： | 密度泛函理论 过渡金属 甲胺分子 势能面 气相反应机理 |
Study on gas - phase reaction mechanism of chromium hydride removing from reaction of chromium cation and methylamine |
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| Wang Biao,Lu Xiaoqing,Guo Wenyue.Study on gas - phase reaction mechanism of chromium hydride removing from reaction of chromium cation and methylamine[J].Chemical Technology Market,2009,32(4):15-17. |
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| Authors: | Wang Biao Lu Xiaoqing Guo Wenyue |
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| Institution: | Wang Biao , Lu Xiaoqing , Guo Wenyue ( 1. School of Materials Science and Engineer, Tongji University,Shanghai 200092, China ; 2. College of Physic Science and Technology, China University of Petroleum ) |
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| Abstract: | 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. |
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| Keywords: | density functional theory transition metal methylamine potential energy surface gas -phase reaction mechanism |
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