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- W1992177453 abstract "Abstract Equilibrium geometries and relative stabilities of 24 possible isomers for C 78 O 4 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 28,29,30,31,52,53,73,78‐C 78 O 4 , where three oxygen atoms are added to the same hexagon, through which the longest axis of C 78 ( C 2 v ) goes, and the forth oxygen atom is added to the C(73)C(78) bond intersected by the shortest axis of C 78 ( C 2 v ), and epoxide structures are formed. Electronic spectra of C 78 O 4 isomers were investigated based on the optimized geometries. The blue shift of the first absorption for 28,29,30,31,52,53,73,78‐C 78 O 4 compared with that of C 78 ( C 2 v ) was rationalized and nature of transition for the peaks discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006" @default.
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- W1992177453 date "2005-09-29" @default.
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- W1992177453 title "Studies of equilibrium geometries and electronic spectra for C78O4" @default.
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- W1992177453 doi "https://doi.org/10.1002/qua.20761" @default.
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