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C_3H_7/NH_2/Fe^+体系反应活性的密度泛函研究 被引量：1

Density functional theory study of reactivity of C_3H_7/NH_2/Fe^+ system
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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。 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, intemediates, 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.
作者 姚海田 袁涛 赵联明 郭文跃
机构地区 中国石油大学物理科学与技术学院
出处 《中国石油大学学报（自然科学版）》 EI CAS CSCD 北大核心 2006年第2期93-96,共4页 Journal of China University of Petroleum(Edition of Natural Science)
基金 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
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 density functional theory transition-metal ion Ziegler-Natta catalysis reaction mechanism
分类号 O621.13 [理学—有机化学]
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参考文献8

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同被引文献12

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引证文献1

中国石油大学学报（自然科学版）
2006年 第2期

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