[Zurück]

S. Radenkovic, W. Linert, I. Gutman:
"Pairwise energy effects of rings in benzo-annelated perylenes";
Indian Journal of Chemistry -Section A, 48A (2009), S. 1657 - 1661.

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.

Theoretical chemistry, Graph theory, Cyclic conjugation, Pairwise energy, Perylenes, Benzo-annelated perylenes