Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (10): 948-951. Previous Articles     Next Articles

Original Articles

C64H6的结构和光谱的理论研究

郝策;滕永文;吴师;赵学庄;唐敖庆;封继康   

  1. 南开大学化学系;吉林大学理论化学研究所
  • 发布日期:1997-10-15

A theoretical study on the structures and spectra of C64H6

HAO CE;TENG YONGWEN;WU SHI;ZHAO XUEZHUANG;TANG AOQING;FENG JIKANG   

  • Published:1997-10-15

Intermediate neglect of differential overlap (INDO) calculations were used to study two isomers of C64H6: one of C2v symmetry and the other of Cs symmetry. The symmetry of C64H6 was discussed and related to 13C NMR results. The calculated electronic spectrum for C64H6(C2v) is in good agreement with the experimental results.

Key words: C13 NMR SPECTROMETRY, INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND, FULLERENES

CLC Number: