高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (9): 1431.

• 论文 • 上一篇    下一篇

中间体C60(CH3)-和产物C60(CH3)2的结构及产物

膝启文, 封继康, 孙家锺   

  1. 吉林大学化学系, 理论化学研究所, 长春, 130023
  • 收稿日期:1994-10-05 修回日期:1995-01-19 出版日期:1995-09-24 发布日期:1995-09-24
  • 通讯作者: 滕启文,女,32岁,博士,副教授.
  • 作者简介:滕启文,女,32岁,博士,副教授.
  • 基金资助:

    国家自然科学基金;吉林大学理论化学计算国家重点实验室、分子光谱与分子结构开放实验室资助

Theoretical Studies on the Structures of the Intermediate C60(CH3)-and the Product C60(CH3)2as Well as Spectroscopic Nature of the Product

TENG Qi-Wen, FENG Ji-Kang, SUN Jia-Zhong   

  1. Department of Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1994-10-05 Revised:1995-01-19 Online:1995-09-24 Published:1995-09-24

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摘要： 用INDO系列方法对C602-与CH3反应的中间体C60(CH3)-进行理论研究,得到具有Cs对称性的构型。结果表明,CH3加成到C15上,将使与其相邻的双键碳(C30)的电荷密度和自旋密度达极大值,故加成反应部位在C30处;另外,C15的对位C12(或C27)也较其它部位易于反应,且有两个反应场所,因而产物C60(CH3)2可能为六元环上的1,2-加成和1,4-加成两种异构体的混合物。同时对两种加成产物的结构和电子光谱进行了理论研究,指认其电子跃迁,并讨论了其光谱红移的原因。

关键词: C60(CH3)-, C60(CH3)2, INDO, 电子光谱

Abstract: Using INDO series of methods, we have performed the theoretical studies on the structure of the intermediate C60(CH3)-resulting from the reaction between C602-and CH3, and obtained the Cs geometry. It is indicated from the studies that the net charge and spin density on the atom C30which is adjacent to C15and locates on the double bond reach the maxima when CH3is added to C15, and thus the most reactive site is on C30when C60(CH3)-reacts with second CH3 In addition, the opposite location of C16 that is C12or C27is easier to react than any other one except for C30, moreover there are double location in this way;therefore the product C60(CH3)2may be the mixture of the two isomers which are products of 1,2-addition and 1,4-addition on the six-membered ring. In the paper,we have made the theoretical exploration on the structure and the electronic spectrum of the product C60(CH3)2and assigned the partial electronic transition, meanwhile discussed the reason about the redshift of its spectrum compared with C60.

Key words: C60(CH3)-, C60(CH3)2, INDO,Electronic spectrum

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