X-ray spectroscopic and quantum-chemical characterization of hydrofullerene C60H36

Citation
Av. Okotrub et al., X-ray spectroscopic and quantum-chemical characterization of hydrofullerene C60H36, J PHYS CH A, 103(6), 1999, pp. 716-720
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
6
Year of publication
1999
Pages
716 - 720
Database
ISI
SICI code
1089-5639(19990211)103:6<716:XSAQCO>2.0.ZU;2-G
Abstract
X-ray emission and X-ray photoelectron investigation of hydrofullerene C60H 36 prepared by hydrogen transfer from 9,10-dihydroanthracene to fullerene w as performed. Experimental spectra were interpreted by the results of quant um-chemical calculations of three isomers using PM3 semiempirical method, C ls and C Ka spectra of hydrofullerene C60H36 are in the closest agreement w ith the theoretical spectra of T symmetry isomer in which the benzenoid rin gs 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.