Structural and electronic properties of rubreneperoxides


Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.578, ss.99-101, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 578
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(01)00701-1
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.99-101

Özet

The structural and electronic properties of rubrene and three rubreneperoxide isomers have been investigated by performing molecular mechanics and semi-empirical AMI molecular-orbital self-consistent field calculations. It has been found that isolated rubrene and rubreneperoxide isomers have non-planar structure, and are stable but endothermic. (C) 2002 Elsevier Science B.V. All rights reserved.