Features of molecular structures of some IPR isomers of C96 fullerene

• Published in: Structural chemistry Vol. 33; no. 1; pp. 81 - 89
• Main Authors: Khamatgalimov, Ayrat R., Gerasimova, Tatiana P., Burganov, Timur I., Kovalenko, Valeri I.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-02-2022; Springer Nature B.V
• Subjects: Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Fullerenes; Hexagons; Isomers; Molecular structure; Original Research; Physical Chemistry; Structural stability; Theoretical and Computational Chemistry; X ray analysis; Overstrain; Structural formula; Substructure
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-021-01824-9

A substructural approach has been applied to study the peculiarities of molecular structures for selected isomers of fullerene C
96
obtained previously as exohedral derivatives and characterized by X-ray analysis in the group of Tamm N.B. with colleagues. Their bond distributions are presented as structural formulas. The instability of the studied isomers is caused by a sizeable local overstrain due to substructures containing a significant number of condensed (fused) hexagons. The hexagons with delocalized π-bonds in the initial isomers have demonstrated the most advantageous position for addition of addends. We believe the analysis of the structural features of fullerene molecules is especially important for predicting the possibility of their synthesis in the form of derivatives and assessing their reactivity.