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15. 6. 2012.
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 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