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

摘要

The quantum-chemical simulation (DFT, PBE, TZ2p basis set) of the mechanism of catalytic hydrogenation of compounds containing Rn-X -> O semipolar bonds (RnX = N-2, Me2S, C5H5N, Ph3P) on the Wilkinson catalyst (Ph3P)(3)RhCl 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.