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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.48A [2009] >
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
Perylenes
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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