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Electronic structures and spectra for triepoxides of fullerene C 78 O 3
Author(s) -
Teng Qiwen,
Wu Shi
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20604
Subject(s) - spectral line , chemistry , fullerene , oxygen atom , crystallography , electronic structure , oxygen , atomic physics , computational chemistry , physics , molecule , organic chemistry , astronomy
The equilibrium structures and relative stabilities of the possible 21 lower‐energy isomers for C 78 O 3 based on C 78 ( C 2 v ) 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‐C 78 O 3 , where three oxygen atoms are added to the same hexagon passed by the longest axis of C 78 ( C 2 v ) and epoxide structures are formed. Electronic spectra of C 78 O 3 isomers were investigated based on the optimized geometries. The blue shift of the absorptions for 28,29,30,31,52,53‐C 78 O 3 compared with that of C 78 ( C 2 v ) was rationalized and nature of transition of the peaks discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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