Baryshnikov Gleb V, Karaush Nataliya N, Valiev Rashid R, Minaev Boris F
Department of Organic Chemistry, Bogdan Khmelnitsky National University, blvd. Shevchenko 81, 18031, Cherkasy, Ukraine,
J Mol Model. 2015 Jun;21(6):136. doi: 10.1007/s00894-015-2683-4. Epub 2015 May 6.
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.
为了从磁判据的角度描述一系列杂环和烃类[8]轮烯（也称为完全稠合的四亚苯基）的芳香性，采用了NICS和GIMIC方法对其进行研究。根据计算，所有杂[8]轮烯分子均表现出两面芳香/反芳香性质。所研究的[8]轮烯的内八并四烯核心具有同芳香性（“反芳香性”）环电流，而由五元环和六元环构成的外大环具有磁诱导的异芳香性（“芳香性”）环电流。本工作中研究的烃类[8]轮烯由类似的平面环辛四烯核心组成，但它们表现出相当不同的磁诱导环电流平衡。
