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


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.588, ss.121-126, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 588
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(02)00149-5
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.121-126

Özet

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.