Abstract
DFT calculations reveal that molecular dinitrogen in the first reported dinitrogen complex, a historically significant complex [Ru(NH 3 ) 5 N 2 ] 2+ , can be functionalized to hydrazine and ammonia using suitable electron and proton sources in water. Thermodynamic barriers have been calculated for every electron transfer and protonation reaction in the Chatt and Schrock catalytic cycle. Although we adopt the Chatt and Schrock catalytic cycle for the functionalization of dinitrogen in [Ru(NH 3 ) 5 N 2 ] 2+ , we propose that reduction is the first step contrary to that previously reported. Different electron and proton sources have been probed, however, a copper and lutidinium combination shows a lower thermodynamic barrier than other combinations that are considered here. The thermodynamic barriers calculated also revealed that hydrazine formation is more favorable than ammonia formation.
Published Version
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