The mechanisms of the reaction of transition metal atoms, TM (Co, Rh and Ir) in difference electronic states with the N2O were investigated by using the B3LYP/[SDD + 6-311++G(3df,2p)] level and their corresponding single-point energies were improved by the CCSD(T)/[SDD + 6-311++G(3df,2p)] approach. The reaction of TM with N2O proceeds via the insertion and direct abstraction pathway, leads to oxidation and nitration of the TM-center. It was shown that the reaction of TM(g)+ N2O(g) is a multi-state process, involves several lower-lying electronic states of numerous intermediates and transition states, and leads to oxidation, TMO(g)+ N2(g) with a lower barrier and nitration, TMN (g)+ NO(g) with a higher barrier relative to reactants. The reactivity increases in a sequence:, Rh > Ir > Co.

Quantum–chemical calculations on the mechanisms of reactions of N<sub>2</sub>O with TM (TM = Co, Rh, and Ir)

244th National Meeting (2012)

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Quantum–chemical calculations on the mechanisms of reactions of N2O with TM (TM = Co, Rh, and Ir)

Quantum–chemical calculations on the mechanisms of reactions of N₂O with TM (TM = Co, Rh, and Ir)