A theoretical study on certain iron-sulfur and iron-selenium clusters


Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.623, pp.17-21, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 623
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(02)00655-3
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.17-21

Abstract

[Fe4S4], [Fe4S3Se] and [Fe4Se4] type iron-sulfur and iron-sulfur-selenium and iron-selenium clusters, all having four cysteinyl moieties as ligands have been considered for ab initio quantum chemical analysis at the level of 6-31G (RHF). All the structures are found to be stable and the stability of Se containing structures increases as the number of Se atoms increases. The inter frontier molecular orbital energy gaps and the HOMO energies follow the same order. (C) 2002 Elsevier Science B.V. All rights reserved.