高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (3): 432.

• 论文 • 上一篇    下一篇

C60加成反应的理论研究

尚贞锋1, 潘荫明1, 王海翔1, 赵学庄1, 唐敖庆2   

  1. 1. 南开大学化学系, 天津 300071;
    2. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1998-03-20 出版日期:1999-03-24 发布日期:1999-03-24
  • 通讯作者: 锋,男,30岁,讲师.
  • 作者简介:锋,男,30岁,讲师.
  • 基金资助:

    国家自然科学基金(批准号:29773022)资助课题

Theoretical Study on the Addition Reaction Mechanisms of C60

SHANG Zhen-Feng1, PAN Yin-Ming1, WANG Hai-Xiang1, ZHAO Xue-Zhuang1, TANG Ao-Qing2   

  1. 1. Department of Chemistry, Nankai University, Tianjin, 300071;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1998-03-20 Online:1999-03-24 Published:1999-03-24

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摘要： 用AM1方法研究了C60与醌并二烯加成反应的机理,并对反应的过渡态及加成产物的构型进行了优化.研究发现,醌并二烯与C60的加成是协同进行的,反应的活化能较低;而氧取代的醌并二烯与C60的加成是协同进行但不同步,反应的活化能较高.前线轨道理论的研究表明反应是由亲二烯体C60的LUMO控制的.

关键词: C60, 加成反应, 协同机理, AM1

Abstract: Detailed AM1 calculation is reported for the reaction mechanism of C60with o-quinodimethanes. The geometries of products and transition states have been optimized. The result show that the reaction of C60with o-quinodimethanes has a concerted mechanism. Frontier orbital theory was used to study the reactivity of dienes and it was found that the reaction was controlled by the LUMO of C60.

Key words: C60, Addition reaction, Concerted mechanism, AM1

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