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IJC-A Vol.48A(12) [December 2009] >

Title: Pairwise energy effects of rings in benzo-annelated perylenes
Authors: Radenković, Slavko
Linert, Wolfgang
Gutman, Ivan
Jeremić, Svetlana
Keywords: Theoretical chemistry
Graph theory
Cyclic conjugation
Pairwise energy
Benzo-annelated perylenes
Issue Date: Dec-2009
Publisher: CSIR
Abstract: DFT calculations have been used to corroborate two regularities resulting from the analysis of cyclic conjugation in benzo-annelated perylenes reported earlier, viz., (a) the annelation of a benzene ring in angular position increases the extent of cyclic conjugation in the central ring, and, (b) the annelation of a benzene ring in linear position decreases the extent of cyclic conjugation in the central ring of benzo-annelated perylenes [Gutman et al., Mon Chem, 135 (2004) 1389]. In addition, a new method for assessing the pairwise energy effect is used to rationalize the obtained results. In the case of benzo-annelated perylenes, the pairwise energy effect is found to be related to the total -electron energy of the two-ring-deleted conjugated fragment.
Page(s): 1657-1661
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.48A(12) [December 2009]

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