A systematic investigation on the aromaticity and kinetic stability of fullerene C40 isomers
โ Scribed by Ablikim Kerim
- Book ID
- 112175528
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 229 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0894-3230
- DOI
- 10.1002/poc.1927
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๐ SIMILAR VOLUMES
Thermodynamic and kinetic stabilities of 73 C 84 fullerene isomers were estimated from the MM3 heats of formation and the recently defined bond resonance energies (BREs), respectively. The BRE represents the contribution of a given rr bond in a molecule to the topological resonance energy (TRE). All
Relative yields of C fullerene isomers are very sensitive to He pressure 78 in the graphite vaporization chamber. This phenomenon can be explained in terms of the ลฝ . bond resonance energy BRE , a measure of kinetic stability proposed by us. It was found that the thermodynamically most stable isomer
The structures and stability of fullerene derivatives were obtained from the results of density functional theory calculations that were performed on 6 non-classical and 306 classical isomers of C 58 X 18 (X = H, F, Cl). The calculated results demonstrated that the most energetically stable isomers