A possibility of functionalizing the dinitrogen in a Chatt complex by H2: Density functional studies

DFT calculations have been performed to explore the possibility of functionalizing the coordinated N2 in a Chatt type complex by H2, using some suitable organic co-catalysts in a homogeneous fashion. The calculated thermodynamic barriers further revealed that there is the possibility to produce ammonia by the reaction of a Chatt type complex with H2 in different organic solvents. The electronic features of the various intermediates have also been analyzed.

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