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The synthesis of NH3 from N2 and H2 employing molecular ruthenium pincer complexes as catalysts was investigated by DFT calculations for an hitherto unusual type of outer sphere mechanism in N2 chemistry. The mechanistic approach relies on the heterolytic cleavage of a H2 molecule between the sterically demanding P(tBu)3 as a Lewis base and the dicationic ruthenium pincer complex [Ru(PNP)(N2)(CO)2...
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