Resonance energies of fullerenes with 4-membered rings

Journal Article · Tue Aug 15 00:00:00 EDT 1995 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.560550402· OSTI ID:459063

Babic, D; Trinajstic, N ^[1]

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1. Rugjer Boskovic Institute, Zagreb (Croatia)

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 {pi}-electron approach. A good linear correlation is found between the topologically defined indices [RE(CC)/e and TRE/d] and normalized SCF-UHF {pi}-electron energy. 26 refs., 2 figs., 3 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 459063
• Journal Information: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 4 Vol. 55; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
FULLERENES
ISOMERS
MOLECULAR STRUCTURE
RESONANCE