| C3H7/NH2/Fe+体系反应活性的密度泛函研究 |
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| 引用本文： | 姚海田,袁涛,赵联明,郭文跃.C3H7/NH2/Fe+体系反应活性的密度泛函研究[J].中国石油大学学报(自然科学版),2006,30(2):93-96. |
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| 作者姓名： | 姚海田 袁涛 赵联明 郭文跃 |
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| 作者单位： | 中国石油大学,物理科学与技术学院,山东,东营,257061 |
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| 基金项目： | 石油科技中青年创新项目;中国石油天然气股份有限公司资助项目 |
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| 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。
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| 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 |
| 收稿时间： | 2005-10-03 |
Density functional theory study of reactivity of C3HT/NH2/Fe + system |
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| YAO Hai-tian,YUAN Tao,ZHAO Lian-ming,GUO Wen-yue.Density functional theory study of reactivity of C3HT/NH2/Fe + system[J].Journal of China University of Petroleum,2006,30(2):93-96. |
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| Authors: | YAO Hai-tian YUAN Tao ZHAO Lian-ming GUO Wen-yue |
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| Affiliation: | College of Physics Science and Technology in China Univergity of Petroleum, Dongying 257061, Sandong Province , China |
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| Abstract: | The mechanism of C_3H_7/NH_2/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,C_3,N,H_9]~+.The data of the quartet potential energy surface of Fe,C_3,N,H_9]~+ and element steps of this reaction were obtained. |
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| Keywords: | density functional theory transition-metal ion Ziegler-Natta catalysis reaction mechanism |
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