| (1,3)-丁二烯环氧化反应理论研究 |
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| 引用本文： | 胡松青,陈相峰,郭文跃.(1,3)-丁二烯环氧化反应理论研究[J].中国石油大学学报(自然科学版),2006,30(5):98-100. |
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| 作者姓名： | 胡松青 陈相峰 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： | 中国石油天然气集团公司资助项目;中国石油化工股份有限公司资助项目 |
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| 摘 要： | 采用B3LYP密度泛函方法和DAM模型对（1，3）-丁二烯环氧化机理进行了研究。通过对分子态吸附氧环氧化（1，3）-丁二烯环氧化的理论计算，得到了该反应路径上的吸附态、中间产物、过渡态以及最终产物的能量、几何构型等，确定该反应分两步进行，反应能垒比较低，从理论上解释了银催化（1，3）-丁二烯环氧化较高选择性的原因。
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| 关 键 词： | 密度泛函理论 (1 3)-丁二烯 DAM模型 环氧化 |
| 文章编号： | 1673-5005（2006）05-0098-03 |
| 收稿时间： | 2006-04-18 |
| 修稿时间： | 2006-04-18 |
Theory study on epoxidation of (1,3)-butadiene |
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| HU Song-qing,CHEN Xiang-feng,GUO Wen-yue.Theory study on epoxidation of (1,3)-butadiene[J].Journal of China University of Petroleum,2006,30(5):98-100. |
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| Authors: | HU Song-qing CHEN Xiang-feng GUO Wen-yue |
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| Institution: | College of Physics Science and Technology in China University of Petroleum, Dongying 257061, Shandong Province, China |
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| Abstract: | Epoxidation mechanism of(1,3)-butadiene over silver surface was studied by dipped adcluster model(DAM) combined with B3LYP density function theory. The adsorption state,intermediate products,transition state,energy and geometries of reactants relevant to the reaction were fully optimized by theory calculation of epoxidation of(1,3)-butadiene.The potential energy surface involved in the epoxidation process was carefully located.Epoxidation of(1,3)-butadiene over silver surface takes place through two elementary steps,without high-energy barriers along the whole pathway.The mechanism presented seems to be useful for explaining high selectivity of epoxidation of(1,3)-butadiene. |
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| Keywords: | density function theory (1 3)-butadiene dipped adcluster model epoxidation |
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