Issue 13, 2008

High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases

Abstract

Multi-reference Møller–Plesset calculations of a model of the Ni–SI state of nickel–iron hydrogenase predict a singlet rather than a triplet state for this species, and show that it is better described with a BP86 rather than a B3LYP functional.

Graphical abstract: High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases

Article information

Article type
Communication
Submitted
02 Jan 2008
Accepted
25 Jan 2008
First published
15 Feb 2008

Phys. Chem. Chem. Phys., 2008,10, 1734-1738

High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases

P. Jayapal, D. Robinson, M. Sundararajan, I. H. Hillier and J. J. W. McDouall, Phys. Chem. Chem. Phys., 2008, 10, 1734 DOI: 10.1039/B719980E

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