N2 activation by iron-sulfur complexes |
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Authors: | Francisco B. C. Machado Ernest R. Davidson |
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Affiliation: | 1. Department of Chemistry, Indiana University, 47405, Bloomington, IN, USA
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Abstract: | Inspired by the determination of the structure of the nitrogenase enzyme cofactor by Rees et al., the binding of an N2 molecule to some model iron-sulfur compounds was investigated usingab initio calculations. Side-on and end-on coordination to one two and four iron centers were investigated. In most cases, the N2 is loosely bound and retains its internal triple bond, but a few examples are found where the N2 is “activated” and has a longer N-N bond length. |
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