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Resonance energies of fullerenes with 4‐membered rings
Author(s) -
Babić D.,
Trinajstić N.
Publication year - 1995
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.560550402
Subject(s) - aromaticity , fullerene , resonance (particle physics) , conjugated system , ultra high frequency , chemistry , energy (signal processing) , computational chemistry , molecular physics , physics , atomic physics , molecule , quantum mechanics , organic chemistry , computer science , telecommunications , polymer
We report the resonance energies ( REs ) of several fullerenes with 4‐membered rings and their isomers with only 5‐ and 6‐membered rings computed using the conjugated‐circuit model [ RE ( CC )] and the topological resonance energy ( TRE ) model. Both aromaticity indices were normalized by dividing by the size of the considered fullerene [ RE ( CC )/ e and TRE / e ]. The results parallel the predictions by Gao and Herndon using the much more advanced SCF – UHF π‐electron approach. A good linear correlation is found between the topologically defined indices [ RE ( CC )/ e and TRE / e ] and normalized SCF – UHF π‐electron energy. © 1995 John Wiley & Sons, Inc.
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