Electronic structures and spectra for triepoxides of fullerene C78O3

摘要

The equilibrium structures and relative stabilities of the possible 21 lower-energy isomers for C78O3 based on C-78 (C-2v) were studied by intermediate neglect of differential overlap (INDO) calculations. It was indicated that the most stable geometry is 28,29,30,31,52,53-C78O3, where three oxygen atoms are added to the same hexagon passed by the longest axis of C-78 (C-2v) and epoxide structures are formed. Electronic spectra of C78O3 isomers were investigated based on the optimized geometries. The blue shift of the absorptions for 28,29,30,31,52,53-C78O3 compared with that of C-78 (C-2v) was rationalized and nature of transition of the peaks discussed. (c) 2005 Wiley Periodicals, Inc.