Аннотация:
The molecular structures of non-IPR C40 fullerene isomers 31 (Cs), 38 (D2) and 39 (D5d) 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.
Образец цитирования:
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), 725–727
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc1305
https://www.mathnet.ru/rus/mendc/v30/i6/p725
Эта публикация цитируется в следующих 5 статьяx:
Ayrat R. Khamatgalimov, Tatiana P. Gerasimova, Timur I. Burganov, Valeri I. Kovalenko, “Features of molecular structures of some IPR isomers of C96 fullerene”, Struct Chem, 33:1 (2022), 81
Ayrat R. Khamatgalimov, Valeri I. Kovalenko, “Substructural Approach for Assessing the Stability of Higher Fullerenes”, IJMS, 22:7 (2021), 3760
Ayrat Khamatgalimov, Anna Egorova, Denis Chachkov, Valeri Kovalenko, “Radical character of non-IPR isomer 17418 (C1) of fullerene C76”, Fullerenes, Nanotubes and Carbon Nanostructures, 29:9 (2021), 678
A. R. Khamatgalimov, I. V. Petrovicheva, V. I. Kovalenko, “Radical character of non-IPR isomer 28324 of C80 fullerene”, Russ Chem Bull, 70:9 (2021), 1651
Ayrat R. Khamatgalimov, Tatiana P. Gerasimova, Timur I. Burganov, Valeri I. Kovalenko, “Fullerenes C100 and C108: new substructures of higher fullerenes”, Struct Chem, 32:6 (2021), 2283
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