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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (4): 486-491. 上一篇    下一篇

研究论文

NH2(X^2B1)与C2H4反应机理的从头算研究

杨光辉;张红星;唐敖庆   

  1. 吉林大学理论化学研究所.长春(130023);吉林大学理论化学与计算国家重点实 验室
  • 发布日期:2001-04-15

Ab initio study of the reaction mechanism between NH2(X^2B1)and C2H4

Yang Guanghui;Zhang Hongxing;Tang Aoqing   

  1. Jilin Univ, Inst Theoret Chem.Changchun(130023)
  • Published:2001-04-15

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508

被引次数

1

用从头算MP2方法，在6-311G^**基组下，对NH2X^2B1)与C2H4的加成和氢迁移反应机理进行了研究，优化得到反应的过渡态，并通过振动分析和内禀反应坐标(IRC)加以证实，计算了两个反应的能垒和1500K～2000K温度范围内的速率常数。结果表明：在1500K～2000K温度范围内加成反应是NH2(XX^2B1)与C2H4的反应的主要通道，同时报道了两个反应沿反应路径变化信息。

关键词: 胺基, 乙烯, 反应机理, 从头计算法

The mechanism of addition and hydrogen abstraction reactions between NH2(X^2B1) and C2H4 has been investigated using ab initio calculation at MP2/6- 311G^** level of theory. The transition states of the two reaction paths are obtained and verified by vilbration analysis and IRC calculations. The barriers and classic rate constants of the two reactions from 1500K to 2000K were calculated and compared with experimental data. The results show that addition reaction is dominant reaction channel. The information along the two reaction paths was gained.

Key words: AMINO GROUP, ETHYLENE, REACTION MECHANISM, AB INITIO CALCULATION

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