Journal of Physical Chemistry A, Vol.103, No.6, 716-720, 1999
X-ray spectroscopic and quantum-chemical characterization of hydrofullerene C60H36
X-ray emission and X-ray photoelectron investigation of hydrofullerene C60H36 prepared by hydrogen transfer from 9,10-dihydroanthracene to fullerene was performed. Experimental spectra were interpreted by the results of quantum-chemical calculations of three isomers using PM3 semiempirical method, Cls and C Ka spectra of hydrofullerene C60H36 are in the closest agreement with the theoretical spectra of T symmetry isomer in which the benzenoid rings occupy tetrahedral positions. Comparison between X-ray emission spectra of C-60, C60H36 and C6H6 shows that benzenoid fragments are really involved in hydrofullerene structure.
Keywords:ELECTRONIC-STRUCTURE;C-60;BUCKMINSTERFULLERENE;ISOMERS;HYDROGENATION;FULLERENES;MOLECULES;SPECTRA;CARBON