N-2 ACTIVATION BY IRON-SULFUR COMPLEXES - A THEORETICAL CONTRIBUTION

Inspired by the determination of the structure of the nitrogenase enzy me cofactor by Rees et al., the binding of an N-2 molecule to some mod el iron-sulfur compounds was investigated using ab initio calculations . Side-on and end-on coordination to one two and four iron centers wer e investigated. In most cases, the N-2 is loosely bound and retains it s internal triple bond, but a few examples are found where the N-2 is ''activated'' and has a longer N-N bond length.