01255nas a2200157 4500008004100000022001400041245009700055210006900152260007100221300001400292490000700306520061500313100002400928700001700952856012800969 2013 eng d a0020-166900aCan molecular cages be effective at small molecule activation? a computational investigation0 aCan molecular cages be effective at small molecule activation a  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAPR a4238-42430 v523 a

Several approaches have been investigated in recent years in the area of small molecule activation. The current work introduces a new concept in this field: that of molecular cages, containing only main group elements, serving to activate small molecules. Full quantum mechanical calculations employing DFT/SCS-MP2 methods indicate that recently synthesized Ga-N cage compounds would be excellent candidates for mediating in important reactions such as the catalysis of ammonia borane dehydrogenation. The current work therefore opens up exciting new possibilities in small molecule activation research.

1 aKuriakose, Nishamol1 aVanka, Kumar uhttps://library.ncl.res.in/content/can-molecular-cages-be-effective-small-molecule-activation-computational-investigation-001749nas a2200217 4500008004100000022001400041245011700055210006900172260006700241300001200308490000700320520093400327653001201261653001301273653003001286653002201316653003201338100002401370700001701394856012001411 2015 eng d a0192-865100aCan substituted allenes be highly efficient leaving groups in catalytic processes? a computational investigation0 aCan substituted allenes be highly efficient leaving groups in ca a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcAPR a795-8040 v363 a

There is considerable interest presently in the chemistry of allenes. The current computational investigation looks into the possibility of using allenes and their derivatives as leaving groups. As it is well known, leaving groups are significant in catalytic processes for generating the active site. A full quantum mechanical study using density functional theory shows that allenes and their derivatives can function as excellent leaving groups. Indeed, the calculations show that they can be several orders of magnitude more effective than existing ligands for this purpose. The modification of second generation Grubbs' catalysts with these ligands suggests that the allene ligand cases that would be most effective are those having electron withdrawing groups, especially those that have the potential for supramolecular interactions between the substituent groups in the free state. (c) 2015 Wiley Periodicals, Inc.

10aallenes10acarbones10aDensity functional theory10aolefin metathesis10asupramolecular interactions1 aKuriakose, Nishamol1 aVanka, Kumar uhttps://library.ncl.res.in/content/can-substituted-allenes-be-highly-efficient-leaving-groups-catalytic-processes-001276nas 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

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.

1 aKuriakose, Nishamol1 aVanka, Kumar uhttps://library.ncl.res.in/content/can-main-group-systems-act-superior-catalysts-dihydrogen-generation-reactions-computational