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-waterстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация: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.