The catalytic activation of the N-N bond is an important industrial process for the formation of ammonia and remains a challenge in chemistry. Molybdenum structures baring a dinitrogen moiety have been studied for many years now; however, relevant questions still require addressing with regards to the chemical activity that takes place during the nitrogen reduction process. An ab initio electronic structure study of the redox states of dinitrogen coordinated to molybdenum atoms in the absence of a ligand field was performed using complete-active space self-consistent field (CASSCF) method and its second-order perturbative complement (CASPT2) methodologies. The results displayed that the reduced states of such systems lead to a greater degree of N2 activation. This study will shed light on the electronic structure and binding properties of larger molecular systems. In addition, the understanding of the reactivity of known catalytically active complexes will provide insight into the development and improvement of novel synthetic catalysts.

An ab initio electronic structure study of the redox states of dinitrogen coordinated to molybdenum atoms

ACS Spring Meeting 2021

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