Catalytic hydrogenation of Nb2O on palladium cis-dihydride (Meb2PCHb2CHb2PMeb2)PdHb2 by para-hydrogen as a promising route to para-water

Quantum chemical simulation in the framework of the density functional theory (PBE functional, TZV2p basis set for valence electrons and SBK-JC pseudopotentials for core electrons) of the mechanism of catalytic hydrogenation of N^b2O on palladium cis-dihydride (Me^b2PCH^b2CH^b2PMe^b2)PdH^b2 by para-hydrogen predicts that the process proceeds with retention of proton spin correlation inherent in para-hydrogen and is characterized by a relatively low activation energy (17.7 kcal mol^b-1) in the key step. This offers the principal opportunity for the chemical synthesis of para-water, the nuclear spin isomer of water with antiparallel proton spins.