高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (12): 1982.

• 论文 • 上一篇    下一篇

双笼羰基化合物C120CO的理论研究

田维全, 封继康, 任爱民, 葛茂发, 黄旭日, 李志儒, 孙家鍾   

  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
  • 收稿日期:1997-10-07 出版日期:1998-12-24 发布日期:1998-12-24
  • 通讯作者: 封继康
  • 作者简介:田维全,男,26岁,硕士.
  • 基金资助:

    国家自然科学基金(批准号:29573104,29890210)和国家教育委员会博士点专项基金资助课题.

Theoretical Investigation on the Double Cages Carbonyl-compound C120CO

TIAN Wei-Quan, FENG Ji-Kang, REN Ai-Min, GE Mao-Fa, HUANG Xu-Ri, LI Zhi-Ru, SUN Jia-Zhong   

  1. The National Laboratory of Theoretical and Computional Chemistry, Jilin University, Insitute of Theoretical Chemistry, Changchun, 130023
  • Received:1997-10-07 Online:1998-12-24 Published:1998-12-24

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摘要： 用INDO系列方法对双笼化合物C120CO进行了理论研究,结果表明,C120CO中O具有较大的电负性,在此位置可形成氢键.分子内电荷转移较大,非线性光学系数可能较大.C120CO的电子光谱与C120CH2和C120O的相似.

关键词: C120CO, 电子光谱, 结构

Abstract: The double cages carbonyl compound C120 COwas investigated with INDOseries. The results show that the Oatom in C120 COhas a large electronic negativity, and might form hydrogen bond at this site. The intramolecular electron transfer was large in this molecule so that it should have a large non linear optical coefficence. The electronic spectra of C120 COwas smillar to those of C120 CH2 and C120 O.

Key words: C120 CO, Electronic spectra, Structure

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