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<p>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.</p>1 aKuriakose, Nishamol1 aVanka, Kumar  uhttps://library.ncl.res.in/content/can-molecular-cages-be-effective-small-molecule-activation-computational-investigation-0