π-Electron currents in fixed π-sextet aromatic benzenoids (CROSBI ID 185641)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Randić, Milan ; Novič, Marjana ; Plavšić, Dejan
engleski
π-Electron currents in fixed π-sextet aromatic benzenoids
In view of different patterns of π-electron density currents in benzenoid aromatic compounds it is of interest to investigate the pattern of ring currents in various classes of compounds. Recently such a study using a graph theoretical approach to calculating CC bond currents was reported for fully benzenoid hydrocarbons, that is, benzenoid hydrocarbons which have either π-sextets rings or “empty” rings in the terminology of Clar. In this contribution we consider π-electron currents in benzenoid hydrocarbons which have π-electron sextets and C=C bonds fully fixed. Our approach assumes that currents arise from contributions of individual conjugated circuits within the set of Kekulé valence structures of these molecules.
conjugated circuits; ring currents; CC bond currents; benzenoid hydrocarbons; clar structures
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Podaci o izdanju
50 (10)
2012.
2755-2774
objavljeno
0259-9791
10.1007/s10910-012-0062-2