Ythrene: From the Real Radical Fullerene Substructure to Hypothetical (yet?) Radical Molecules

authors	Khamatgalimov, AR; Melle-Franco, M; Gaynullina, AA; Kovalenko, VI
nationality	International
journal	JOURNAL OF PHYSICAL CHEMISTRY C
keywords	STRUCTURAL-CHARACTERIZATION; PENTAGON; STABILITY; DERIVATIVES; SEPARATION; ISOMERS; C-74
abstract	Among higher fullerenes that obey the isolated pentagon rule (IPR), there is an appreciable share of fullerenes with open electron shells. For a long time, this rule was used as a criterion for fullerene stability. Notwithstanding the IPR, fullerene radicals are unstable as pristine fullerenes but may be stabilized as their derivatives. Mainly, the molecules of such fullerenes contain phenalenyl-radical substructures. Here, for the first time, we found and theoretically investigated a new radical substructure of fullerene molecules of IPR isomer 7 (C-3v) of C-82 that bears two unpaired electrons and of IPR isomer 822 (D-3d) of C-104 with two equivalent substructures (four unpaired electrons). The fullerenes were obtained, and their molecular structures reliably characterized experimentally as endohedral derivatives. According to our computations, two hypothetical polyaromatic radical molecules C34H18 and C34H12, which are the models of the fullerene substructure, have the same open-shell triplet ground states. Peculiarities of distribution of spin densities of radical substructures are disclosed.
publisher	AMER CHEMICAL SOC
issn	1932-7447
year published	2019
volume	123
issue	3
beginning page	1954
ending page	1959
digital object identifier (doi)	10.1021/acs.jpcc.8b10526
web of science category	Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
subject category	Chemistry; Science & Technology - Other Topics; Materials Science
unique article identifier	WOS:000457067500048