Chem. J. Chinese Universities ›› 1998, Vol. 19 ›› Issue (12): 1982.

• Articles • Previous Articles     Next Articles

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

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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