A. R. Khamatgalimov, R. I. Idrisov, I. I. Kamaletdinov, V. I. Kovalenko, “The key feature of instability of small non-IPR closed-shell fullerenes: three isomers of C40”, Mendeleev Commun., 30:6 (2020), 725

Эта публикация цитируется в 5 статьях

Communications

The key feature of instability of small non-IPR closed-shell fullerenes: three isomers of C₄₀

A. R. Khamatgalimov^a, R. I. Idrisov^b, I. I. Kamaletdinov^b, V. I. Kovalenko^a

^a A.E. Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of the Russian Academy of Sciences, Kazan, Russian Federation
^b Kazan National Research Technological University, Kazan, Russian Federation

Аннотация: The molecular structures of non-IPR C₄₀ fullerene isomers 31 (C_s), 38 (D₂) and 39 (D_5d) were studied using a semiempirical approach developed earlier for higher fullerenes. Quantumchemical calculations (DFT) showed that they have closed shells. The distributions of single, double and delocalized π bonds in the test isomer molecules and their molecular formulas are presented for the first time.

Ключевые слова: small fullerene, bonds distribution, substructures, radical, strain, fused pentagons.

Язык публикации: английский

DOI: 10.1016/j.mencom.2020.11.012

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