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Systematic DFT calculations on poly(N-vinyl-2-pyrrolidone) (PVP) stabilization of Ag13 cluster have shown that the former acts not only as a stabilizer but also plays an important role in activating the Ag catalyst by supplying extra electrons to it through its oxygen atoms. Natural Bonding Orbital (NBO) calculations show that weak back donation of electrons from M(dπ) orbital of Ag to antibonding σ* of one of the N-O bond, facilitates the formation of the nitroso intermediate. Vibrational frequency calculation of PNP association with Ag13-2PVP cluster carried out to understand the extent and the nature of this interaction better. Red shift in the frequencies is result of strong interaction with that of silver cluster present in Ag13-2PVP-PNP model.

Catalytic Activation of PVP-Stabilized Gold/Silver Cluster on p- Nitrophenol Reduction: A DFT