PM3 study on a model for hydrogenases of dinuclear iron-only


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.640, ss.79-85, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 640
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/j.theochem.2003.08.066
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.79-85

Özet

Quantum chemical studies at the level of PM3 (UHF) were performed on neutral as well as + I charged forms of a model which was proposed already in the literature for the core structure of [Fe]-only hydrogenases. The energetics as well as vibrational spectra of the structures were obtained and discussed on theoretical grounds. (C) 2003 Elsevier B.V. All rights reserved.