| 摘要: |
| 采用B3LYP密度泛函理论对C3H7/NH2/Fe+体系生成乙烯和丙烯的反应路径进行了研究。在B3LYP/6-31 + G 水平上,优化了 4重态势能面上的极小值和过渡态的几何构型，计算了它们的能量和频率等参数，得到了该反 应的势能面以及反应基元过程的详细信息。 |
| 关键词: 密度泛函理论 过渡金属离子 齐格勒-纳塔催化 反应机理 |
| DOI： |
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| 基金项目:石油科技中青年创新基金；中国石油化工股份公司科学研究和技术开发项目 |
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| Density functional theory study of reactivity of C3H7/NH2/Fe+ system |
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YAO Hai-tian,YUAN Tao, ZHAO Lian-ming, GUO Wen-yue
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(College of Physics Science and Techrvdogy in China Univergity of Petroleum, Dongying 257061, Shandong Province，China)
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| Abstract: |
| The mechanism of C3H7/NH2/Fe+ reaction system producing ethylene and propylene was studied using B3LYP density functional theory (DFT) in conjunction with the 6-31+ G basis set. The geometry, energy, and frequency of the reactants, intermediates, products, and transition states relevant to the reaction were located on the quartet potential energy surface of [Fe, C3, N, H9]+ . The data of the quartet potential energy surface of [Fe, C3, N, H9]+ and element steps of this reaction were obtained. |
| Key words: density functional theory transition-metal ion Ziegler-Natta catalysis reaction mechanism |
