Ythrene: From the Real Radical Fullerene Substructure to Hypothetical (yet?) Radical Molecules
Publication type: Journal Article
Publication date: 2018-12-31
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
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 (C3v) of C82 that bears two unpaired electrons and of IPR isomer 822 (D3d) of C104 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...
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Khamatgalimov A. et al. Ythrene: From the Real Radical Fullerene Substructure to Hypothetical (yet?) Radical Molecules // Journal of Physical Chemistry C. 2018. Vol. 123. No. 3. pp. 1954-1959.
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Khamatgalimov A., Melle-Franco M., Gaynullina A. A., Kovalenko V. Ythrene: From the Real Radical Fullerene Substructure to Hypothetical (yet?) Radical Molecules // Journal of Physical Chemistry C. 2018. Vol. 123. No. 3. pp. 1954-1959.
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TY - JOUR
DO - 10.1021/acs.jpcc.8b10526
UR - https://doi.org/10.1021/acs.jpcc.8b10526
TI - Ythrene: From the Real Radical Fullerene Substructure to Hypothetical (yet?) Radical Molecules
T2 - Journal of Physical Chemistry C
AU - Khamatgalimov, A.R
AU - Melle-Franco, Manuel
AU - Gaynullina, Alsu A
AU - Kovalenko, V.I.
PY - 2018
DA - 2018/12/31
PB - American Chemical Society (ACS)
SP - 1954-1959
IS - 3
VL - 123
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2018_Khamatgalimov,
author = {A.R Khamatgalimov and Manuel Melle-Franco and Alsu A Gaynullina and V.I. Kovalenko},
title = {Ythrene: From the Real Radical Fullerene Substructure to Hypothetical (yet?) Radical Molecules},
journal = {Journal of Physical Chemistry C},
year = {2018},
volume = {123},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.jpcc.8b10526},
number = {3},
pages = {1954--1959},
doi = {10.1021/acs.jpcc.8b10526}
}
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MLA
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Khamatgalimov, A.R, et al. “Ythrene: From the Real Radical Fullerene Substructure to Hypothetical (yet?) Radical Molecules.” Journal of Physical Chemistry C, vol. 123, no. 3, Dec. 2018, pp. 1954-1959. https://doi.org/10.1021/acs.jpcc.8b10526.
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