01276nas a2200157   4500008004100000022001400041245012000055210006900175260011000244300001400354490000700368520057100375100002400946700001700970856013100987       2016                        eng d  a1477-922600aCan main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation0 aCan main group systems act as superior catalysts for dihydrogen   aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcJUN  a5968-59770 v453 a<p>The protolytic cleavage of the O-H bond in water and alcohols is a very important reaction, and an important method for producing dihydrogen. Full quantum chemical studies with density functional theory (DFT) reveal that germanium based complexes, such as HC{CMeArB}(2)GeH (Ar = 2,6-(Pr2C6H3)-Pr-i), with the assistance of silicon based compounds such as SiF3H, can perform significantly better than the existing state-of-the-art post-transition metal based systems for catalyzing dihydrogen generation from water and alcohols through the protolysis reaction.</p>1 aKuriakose, Nishamol1 aVanka, Kumar  uhttps://library.ncl.res.in/content/can-main-group-systems-act-superior-catalysts-dihydrogen-generation-reactions-computational