Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization

Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization

Bibliographic Details
Parent link:Journal of Molecular Modeling: Scientific Journal
Vol. 21.— 2015.— [136 [9 p.]
Corporate Author: Национальный исследовательский Томский политехнический университет (ТПУ) Институт физики высоких технологий (ИФВТ) Кафедра общей и неорганической химии (ОНХ)
Other Authors: Baryshnikov G. V. Gleb Vladimirovich, Karaush N. N. Nataljya Nikolaevna, Minaev B. F. Boris Filippovich, Valiev R. R. Rashid Rinatovich
Summary:Title screen
A series of heterocyclic and hydrocarbon [8]circulenes (also named completely annelated tetraphenylenes) were studied by the NICS and GIMIC methods in order to describe their aromatic properties from the magnetic criterion point of view. According to calculations all the hetero[8]circulene molecules demonstrate the bifacial aromatic/antiaromatic nature. The inner octatetraene core of the studied [8]circulenes is characterized by the presence of paratropic (“antiaromatic”) ring currents, whereas the outer macrocycle constructed from the five- and six-membered rings possesses the magnetically-induced diatropic (“aromatic”) ring current. The hydrocarbon [8]circulenes studied in this work consist of a similar planar cyclooctatetraene core but they exhibit a rather different balance of magnetically-induced ring currents.
Режим доступа: по договору с организацией-держателем ресурса
Published: 2015
Subjects:
электронный ресурс
труды учёных ТПУ
Online Access:http://dx.doi.org/10.1007/s00894-015-2683-4
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=644804
Description
Summary:Title screen
A series of heterocyclic and hydrocarbon [8]circulenes (also named completely annelated tetraphenylenes) were studied by the NICS and GIMIC methods in order to describe their aromatic properties from the magnetic criterion point of view. According to calculations all the hetero[8]circulene molecules demonstrate the bifacial aromatic/antiaromatic nature. The inner octatetraene core of the studied [8]circulenes is characterized by the presence of paratropic (“antiaromatic”) ring currents, whereas the outer macrocycle constructed from the five- and six-membered rings possesses the magnetically-induced diatropic (“aromatic”) ring current. The hydrocarbon [8]circulenes studied in this work consist of a similar planar cyclooctatetraene core but they exhibit a rather different balance of magnetically-induced ring currents.
Режим доступа: по договору с организацией-держателем ресурса
DOI:10.1007/s00894-015-2683-4

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