Catalytic homogeneous hydrogenation of compounds containing X → O semipolar bonds (X = N, S, P) with para-hydrogen as a promising route for preparation of para-water

Abstract

The quantum-chemical simulation (DFT, PBE, TZ2p basis set) of the mechanism of catalytic hydrogenation of compounds containing R_nX → O semipolar bonds (R_nX = N₂, Me₂S, C₅H₅N, Ph₃P) on the Wilkinson catalyst (Ph₃P)₃RhCl with para-hydrogen showed that this process proceeds with retention of proton nuclear spin correlation, which enables a principal possibility to synthesize para-H₂O, i.e. the nuclear spin isomer of water with antiparallel proton spins, using this route.