Vibration spectra and NMR spectra of octahedral ( O h and O ) fullerenes

Abstract On analyzing the topological structures of the three big types of octahedral fullerenes: (1) C n ( O h , n =24 h 2 ; h =1, 2,…); (2) C n ( O h , n =8 h 2 ; h =1, 2,…), and (3) C n ( O , n =8( h 2 + hk + k 2 ); h > k , h ,  k =1, 2,…), we have obtained theoretically the infrared and Raman active modes by means of the derived formulas for the decomposition of their nuclear motions into irreducible representations and the NMR spectra by using the distribution functions for all of the octahedral ( O h and O ) fullerenes, respectively. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 199–205, 1999