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π‐Electron currents in larger fully aromatic benzenoids
Author(s) -
Randić Milan,
Vukičević Damir,
Novič Marjana,
Plavšić Dejan
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23266
Subject(s) - aromaticity , ring (chemistry) , benzene , chemistry , conjugated system , ab initio , computational chemistry , ring current , electron , molecular physics , ab initio quantum chemistry methods , quantum , chemical physics , physics , molecule , organic chemistry , quantum mechanics , plasma , polymer , magnetosphere
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