Exploring the activities of vanadium, niobium, and tantalum PNP pincer complexes in the hydrogenation of phenyl-substituted CN, CN, CC, CC, and CO functional groups - 10/03/18
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Abstract |
The structures and stability of the designed PNP pincer amido M(NO)2(PNP) and amino HM(NO)2(PNHP) complexes [M = V, Nb, and Ta, PNP = N(CH2CH2P(isopropyl)2)2, PNHP = HN(CH2CH2P(isopropyl)2)2] and their hydrogenation mechanisms for phenyl-substituted unsaturated functional groups have been explored at the B3PW91 level of density functional theory. Under H2 environment, these conjugated complexes can form equilibrium and fulfill the criteria of metal–ligand cooperated bifunctional hydrogenation catalysts. For the hydrogenation of Ph-CN, Ph-CHNH, Ph-CHNH-Ph, Ph-CHN-CH2Ph, Ph-CCH, Ph-CHCH2, Ph-CHO, and Ph-CO-CH3, the reaction prefers either a two-step or one-step mechanism for the hydridic M-H and protonic N-H transfer. These results clearly show that the V, Nb, and Ta complexes are promising catalysts for the hydrogenation reactions, and these provide experimental challenges.
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Keywords : d5 Metal PNP complexes, Hydrogenation, Unsaturated functional groups, DFT
Plan
| ☆ | Special memorial issue in honor of François Gault in the Comptes rendus Chimie, entitled “Advances in catalytic reactivity and specific mechanisms of nanostructured catalysts”. |
Vol 21 - N° 3-4
P. 303-309 - mars 2018 Retour au numéro
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