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π‐electron currents in polycyclic conjugated hydrocarbons: Coronene and its isomers having five and seven member rings
Author(s) -
Randić Milan,
Novič Marjana,
Vračko Marjan,
Vukičević Damir,
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.23081
Subject(s) - coronene , conjugated system , chemistry , electron , molecule , valence (chemistry) , ab initio , computational chemistry , molecular physics , topology (electrical circuits) , chemical physics , physics , organic chemistry , quantum mechanics , mathematics , combinatorics , polymer
We have outlined novel graph theoretical model for computing π‐electron currents in π‐electron polycyclic conjugated hydrocarbons. We start with Kekulé valence structures of a polycyclic conjugated hydrocarbon and their conjugated circuits. To each 4 n +2 conjugated circuits we assign counter clockwise current i and to each 4 n conjugated circuit we assign clockwise current i . By adding the contributions from all conjugated circuits in a single Kekulé valence structure one obtains π‐electron current pattern for the particular Kekulé valence structure. By adding the conjugated circuit currents in all Kekulé valence structure one obtains the pattern of π‐electron currents for considered molecule. We report here π‐electron current patters for coronene and 17 its isomers, which have been recently considered by Balaban et al., obtained by replacing one or more pairs of peripheral benzene rings with five and seven member rings. Our results are compared with their reported π‐electron current density patters computed by ab initio molecular orbital (MO) computations and satisfactory parallelism is found between two so disparate approaches. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012