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


Tuerker L., Atalar T.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.27, sa.1, ss.1-14, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 27 Konu: 1
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1080/10406630601134235
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Sayfa Sayıları: ss.1-14

Özet

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.