Structural and electronic properties of rubreneperoxides


Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.578, pp.99-101, 2002 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 578
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(01)00701-1
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.99-101

Abstract

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.