Resonance energies of fullerenes with 4-membered rings
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 si...
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Veröffentlicht in: | International Journal of Quantum Chemistry 1995-08, Vol.55 (4), p.309-314 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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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ISSN: | 0020-7608 1097-461X |
DOI: | 10.1002/qua.560550402 |