01657nas a2200217   4500008004100000022001400041245010500055210006900160260007100229300001200300490000600312520083400318653001401152653003001166653003101196653003001227100002101257700001601278700001701294856012801311       2013                        eng d  a2155-543500aMetal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation0 aMetal or nonmetal cooperation with a phenyl group route to catal  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a920-9270 v33 a<p>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.</p>10acatalysis10aDensity functional theory10ametal-ligand cooperativity10asmall molecule activation1 aGhatak, Kamalika1 aMane, Manoj1 aVanka, Kumar  uhttps://library.ncl.res.in/content/metal-or-nonmetal-cooperation-phenyl-group-route-catalysis-computational-investigation-0