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

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.640, pp.79-85, 2003 (SCI-Expanded) identifier identifier


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.