Structural and electronic properties of HEME and HEME-X; X = O-2, CO, NO


Erkoc S., Erkoc F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.546, pp.175-181, 2001 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 546
  • Publication Date: 2001
  • Doi Number: 10.1016/s0166-1280(01)00444-4
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.175-181

Abstract

The structural and electronic properties of HEME and HEME-X (X = O-2, CO, NO) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 calculations. The optimized structure and the electronic properties of the molecules are obtained. (C) 2001 Elsevier Science B.V. All rights reserved.