Journal
JOURNAL OF MOLECULAR MODELING
Volume 21, Issue 6, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-015-2683-4
Keywords
Antiaromaticity; Aromaticity; Gauge-including atomic orbitals; Hetero[8]circulenes; NICS indices; Octatetraene ring; Tetraphenylenes
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Funding
- Swedish National Infrastructure for Computing (SNIC) at the Parallel Computer Center (PDC) through the project Multiphysics Modeling of Molecular Materials [SNIC 020/11-23]
- Academy of Finland [275845, 266227]
- Computational Science Research Programme [LASTU/258258]
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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 themagnetic 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.
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