title: 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(n)X --> O semipolar bonds (R(n)X = N(2), Me(2)S, C(5)H(5)N, Ph(3)P) on the Wilkinson catalyst (Ph(3)P)(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-H(2)O, i.e. the nuclear spin isomer of water with antiparallel proton spins, using this route.
authors.affiliation: Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899 Moscow, Russian Federation. ustynyuk@nmr.chem.msu.su
authors.forename: Yuri A
authors.initials: YA
authors.lastname: Ustynyuk
authors.forename: Alexei V
authors.initials: AV
authors.lastname: Gavrikov
authors.forename: Nikolay M
authors.initials: NM
authors.lastname: Sergeyev
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D006859:Hydrogen; D010100:Oxygen