TY - JOUR T1 - Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation JF - ACS Catalysis Y1 - 2013 A1 - Ghatak, Kamalika A1 - Mane, Manoj A1 - Vanka, Kumar KW - catalysis KW - Density functional theory KW - metal-ligand cooperativity KW - small molecule activation AB -

Full quantum mechanical calculations demonstrate that cooperativity in the form of the activation of the M-C bond (M: transition metal or boron, C: the ipso carbon of the coordinated phenyl group) can lead to effective catalysis pathways. Calculations show that the presence of an aromatic bidentate ligand attached to a transition metal, or even a main group element, such as boron, can lead to effective catalysts for,a, range of important reactions, such as the dehydrogenation of ammonia borane and formic acid and the activation of the N-H, bond in aromatic amities. Moreover, it is shown that the design of tridentate pincer complexes with the aromatic group at a terminal end can lead to effective M-C cooperativity. As such, the current work introduces a new concept in cooperativity and bond activation chemistry.

PB - AMER CHEMICAL SOC CY - 1155 16TH ST, NW, WASHINGTON, DC 20036 USA VL - 3 IS - 5 U3 - Foreign U4 - 7.572 ER -