π-Electron currents in larger fully aromatic benzenoids

π-Electron currents in larger fully aromatic benzenoids

Recently, we have reported on calculation of π‐electron ring currents in several smaller fully benzenoid hydrocarbons having up to eight fused benzene rings and five Clar π‐aromatic sextets. In contrast to early HMO ring current calculations and more recent ab initio calculations of π‐electron densi...

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Veröffentlicht in:International journal of quantum chemistry 2012-06, Vol.112 (12), p.2456-2462
Hauptverfasser: Randić, Milan, Vukičević, Damir, Novič, Marjana, Plavšić, Dejan
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aromatic sextet
conjugated circuits
fully aromatic benzenoids
π-electron currents
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container_end_page 2462
container_issue 12
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container_title International journal of quantum chemistry
container_volume 112
creator Randić, Milan
Vukičević, Damir
Novič, Marjana
Plavšić, Dejan
description Recently, we have reported on calculation of π‐electron ring currents in several smaller fully benzenoid hydrocarbons having up to eight fused benzene rings and five Clar π‐aromatic sextets. In contrast to early HMO ring current calculations and more recent ab initio calculations of π‐electron density, our current calculations are based on a graph theoretical model in which contributions to ring currents comes from currents associated with individual conjugated circuits. In this contribution, we consider several larger fully benzenoid hydrocarbons having from 9 to 13 fused rings and from six or seven π‐aromatic sextets. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
doi_str_mv 10.1002/qua.23266
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subjects aromatic sextet
conjugated circuits
fully aromatic benzenoids
π-electron currents
title π-Electron currents in larger fully aromatic benzenoids
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