Bond resonance energies and kinetic stabilities of charged fullerenes

Journal Article · Thu Aug 24 00:00:00 EDT 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100034a009· OSTI ID:219682

Aihara, Jun Ichi ^[1]

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1. Shizuoka Univ. (Japan)

The bond resonance energy (BRE) represents the contribution of a given {pi} bond in a molecule to the topological resonance energy. Kinetic stabilities of fullerenes and their molecular ions were interpreted successfully in terms of the BREs. Fullerene cations have highly reactive {pi} bonds with large negative BREs. In contrast, few {pi} bonds in multiply charged fullerene anions have large negative BREs. Thus, fullerenes and their molecular ions with highly antiaromatic {pi} bonds are predicted to be incapable of formation and survival during the synthetic process. Such a trend in kinetic stability is in agreement with experiment. 38 refs., 1 fig., 2 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 219682
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 34 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
CALCULATION METHODS
CHEMICAL BONDS
ENERGY LEVELS
FULLERENES
IONS
MOLECULAR IONS
MOLECULAR ORBITAL METHOD
NUMERICAL DATA
RESONANCE
STABILITY
THEORETICAL DATA