| Literature DB >> 21595440 |
Rika Sekine1, Yuto Nakagami, Jun-ichi Aihara.
Abstract
The sequential line plot of topological resonance energy (TRE) against the number of π electrons (N(π)) for any polycyclic aromatic hydrocarbon (PAH) is very similar with the same number of extrema to that for benzene. Thus, global aromaticity of a PAH molecular ion strongly reflects that of a benzene molecular ion. Likewise, the N(π) dependence of TRE for any polycyclic π system formed by fusion of two or more rings of the same size reflects that for a monocyclic species of the same ring size. In general, TREs for such polycyclic π systems and their molecular ions can be interpreted consistently by reference to those for neutral and charged monocyclic species of the same ring size.Entities:
Year: 2011 PMID: 21595440 DOI: 10.1021/jp2033438
Source DB: PubMed Journal: J Phys Chem A ISSN: 1089-5639 Impact factor: 2.781