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（Me）3CO·自由基和异-3-己烯反应机理的理论研究
  • ISSN号：0023-074X
  • 期刊名称：《科学通报》
  • 时间：0
  • 分类：O643.12[理学—物理化学;理学—化学] O621.146[理学—有机化学;理学—化学]
  • 作者机构：[1]吉林大学理论化学研究所,理论化学计算国家重点实验室,长春130023
  • 相关基金：国家自然科学基金（批准号：20103003,20573046）、吉林省杰出青年基金（批准号：20050103）和新世纪优秀人才支持计划资助项目
作者： 石国升[1], 丁益宏[1]
关键词： (Me)3CO·, 异-3-己烯, 势能面, 反应机理
中文摘要：

对（Me）3CO·自由基和异-3-己烯在苯溶液中的反应机理进行了理论研究,在B3LYP/6-311＋＋G（d,p）//B3LYP/6-31G（d）＋ZPVE水平下,得到了两条可能的反应通道：（1）夺氢-加成;（2）加成-加成-消除.势能面分析表明,该反应以夺氢-加成（1）为主,加成-加成-消除（2）为辅.计算结果能很好地解释近期Coseri等人实验测得的产物分布,而Coseri等人建议的加成-夺氢通道在动力学上是不可行的.

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期刊信息
  • 《科学通报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国科学院
  • 主编：周光召
  • 地址：北京东黄城根北街16号
  • 邮编：100717
  • 邮箱：csb@scichina.org
  • 电话：010-64036120 64012686
  • 国际标准刊号：ISSN：0023-074X
  • 国内统一刊号：ISSN：11-1784/N
  • 邮发代号:80-213
  • 获奖情况:
  • 首届国家期刊奖,中国期刊方阵“双高”期刊,第三届中国出版政府奖
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  • 被引量:81792