AM1 treatment of some poly(p-phenylene) oligomers having p-cyclophane units


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.588, pp.121-126, 2002 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 588
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(02)00149-5
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.121-126

Abstract

AM1 type semiempirical quantum chemical calculations were carried out on model poly(p-phenylene), PPP, structures having nine phenylene units and an additional p-cyclophane moiety. The calculations were also extended to their monovalent radical cations. The position-dependent effect of cyclophane system (through bond and/or space) was investigated for each set of systems. (C) 2002 Elsevier Science B.V. All rights reserved.