Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization
| Parent link: | Journal of Molecular Modeling: Scientific Journal Vol. 21.— 2015.— [136 [9 p.] |
|---|---|
| Співавтор: | |
| Інші автори: | , , , |
| Резюме: | 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 |
| Мова: | Англійська |
| Опубліковано: |
2015
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| Предмети: | |
| Онлайн доступ: | http://dx.doi.org/10.1007/s00894-015-2683-4 |
| Формат: | Електронний ресурс Частина з книги |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=644804 |
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| 200 | 1 | |a Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization |f G. V. Baryshnikov [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: p. 50 tit.] | ||
| 330 | |a 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Journal of Molecular Modeling |o Scientific Journal | ||
| 463 | |t Vol. 21 |v [136 [9 p.] |d 2015 | ||
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| 701 | 1 | |a Karaush |b N. N. |g Nataljya Nikolaevna | |
| 701 | 1 | |a Minaev |b B. F. |g Boris Filippovich | |
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