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Theoretic study of the reaction mechanism between （Me）3CO· radical and trans-3-hexene
  • ISSN号：1001-3695
  • 期刊名称：《计算机应用研究》
  • 时间：0
  • 分类：TM1[电气工程—电工理论与新技术]
  • 作者机构：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • 相关基金：Supported by the National Natural Science Foundation of China （Grant Nos. 20103003 and 20573046）, Excellent Young People Foundation of Jilin Province, China （Grant No. 20050103） and Program for New Century Excellent Talents in University （NCET） of China
作者： SHI GuoSheng DING YiHong[1]
关键词： 反转-3-己烯, 电位, 反应机理, 理论学习, 自由基, （Me）3CO·, trans-3-hexene, potential energy surface, reaction mechanism
中文摘要：

反应机制在之间(我)3CO•在苯的基和 trans-3-hexene 在 B3LYP/6 311++G 第一次被学习(d， p )// B3LYP/6 31G (d)+ZPVE 水平。二条不同基本隧道是被识别：(1 ) 抽象增加；(2 ) addition-addition-elimination。势能表面的分析为标题反应表明那，隧道(1 ) 并且(2 ) 分别地有主要、次要的贡献。我们的计算结果能很好由 Coseri 等解释最近观察的产品分发。（ J。Org。Chem。2005， 70， 4629 ) 。然而，我们发现增加抽象隧道由 Coseri 等求婚了。是运动的联盟者不能实行。

英文摘要：

The reaction mechanism between （Me）3CO· radical and trans-3-hexene in benzene was studied for the first time at the B3LYP/6-311＋＋G（d,p）//B3LYP/6-31G（d）＋ZPVE level. Two distinct elementary channels were identified as： （1） abstraction-addition; （2） addition-addition-elimination. Analysis of the potential energy surface demonstrates that for the title reaction, channels （1） and （2） have the major and minor contribution, respectively. Our calculated results can well explain the recently observed product distribution by Coseri et al. （J. Org. Chem. 2005, 70, 4629）. However, we found that the addition-abstraction channel proposed by Coseri et al. is kinetically infeasible.

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期刊信息
  • 《计算机应用研究》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术厅
  • 主办单位:四川省计算机研究院
  • 主编：刘营
  • 地址：成都市成科西路3号
  • 邮编：610041
  • 邮箱：arocmag@163.com
  • 电话：028-85210177 85249567
  • 国际标准刊号：ISSN：1001-3695
  • 国内统一刊号：ISSN：51-1196/TP
  • 邮发代号:62-68
  • 获奖情况:
  • 第二届国家期刊奖百种重点科技期刊,国内计算技术类重点核心期刊,国内外著名数据库收录期刊
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  • 被引量:60049