Positional effect of phenylene moiety on a certain perylene chromophore: A semiempirical treatment


Tuerker L., Atalar T.

POLYCYCLIC AROMATIC COMPOUNDS, vol.27, no.1, pp.1-14, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 27 Issue: 1
  • Publication Date: 2007
  • Doi Number: 10.1080/10406630601134235
  • Title of Journal : POLYCYCLIC AROMATIC COMPOUNDS
  • Page Numbers: pp.1-14

Abstract

A benzimidazole derivative of perylenetetracarboxylic-3,4,9,10 anhydride has been considered as the base system. Then, by means of annellation ( phenylene fusion) a series of nonexistent structures have been constructed. The positional effect of annellation on these systems has been analyzed theoretically by performing PM3/RHF type quantum chemical calculations. The geometries and stabilities are discussed. The theoretical electronic spectra have been produced by using ZINDO/S ( CI) type calculations and discussed.