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|Title:||Pairwise energy effects of rings in benzo-annelated perylenes|
|Keywords:||Theoretical chemistry;Graph theory;Cyclic conjugation;Pairwise energy;Perylenes;Benzo-annelated perylenes|
|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.|
|Appears in Collections:||IJC-A Vol.48A(12) [December 2009]|
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