TY - JOUR T1 - Can molecular cages be effective at small molecule activation? a computational investigation JF - Inorganic Chemistry Y1 - 2013 A1 - Kuriakose, Nishamol A1 - Vanka, Kumar AB -

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.

PB - AMER CHEMICAL SOC CY - 1155 16TH ST, NW, WASHINGTON, DC 20036 USA VL - 52 IS - 8 U3 - Foreign U4 - 4.794 ER -