FeMoco theoretical studies

Since the definition of the structure of FeMoco, theoretical studies have appeared attempting to identify the manner by which N2 binds to this cluster. The realization that the Mo site within the cluster is 6-coordinate, and therefore could be considered as coordinatively saturated, has led to what may be an overemphasis on looking at the Fe sites as the N2 binding position. The salient features of the five studies reported so far will be discussed briefly, with an emphasis not on the basis of the calculations but the major conclusions of importance in giving an insight into the chemistry and biochemistry of nitrogen fixation. 

We felt it worthwhile to provide some level of theoretical overview given the number of DFT studies that have appeared recently and here limit the discussion to theoretical studies that have included an interstitial light atom in consideration of the FeMoco structure. Three of the most recent and comprehensive... 

In two theoretical papers, McKee treated the electronic structure and the N2 reactivity of the FeMoco. In a first study, the evolution of H2 under turnover conditions was analyzed in the second paper, the bonding of N2, acetylene and CO to the FeMoco, and a possible concerted dihydrogen transfer to bound N2, were addressed. The calculations are based on a simplified... 

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