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


Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.623, ss.17-21, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 623
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(02)00655-3
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.17-21

Özet

[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.