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Nickel complexes of 1,2,4-triazole derived amido-functionalized N-heterocyclic carbene ligands: Synthesis, theoretical studies and catalytic application

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Title Nickel complexes of 1,2,4-triazole derived amido-functionalized N-heterocyclic carbene ligands: Synthesis, theoretical studies and catalytic application
 
Creator KUMAR, A
BHEETER, LP
GANGWAR, MK
SORTAIS, JB
DARCEL, C
GHOSH, P
 
Subject CHARGE DECOMPOSITION ANALYSIS
SET MODEL CHEMISTRY
TRANSITION-METAL
COUPLING REACTIONS
ARYL CHLORIDES
STRUCTURAL-CHARACTERIZATION
OXIDATIVE ADDITION
ELECTRONIC-STRUCTURE
EFFICIENT CATALYSTS
ORGANIC HALIDES
Nickel
N-Heterocyclic carbene
Borylation
Arylbromide
DFT studies
 
Description A series of nickel complexes (1-3)b of 1,2,4-triazole derived amido-functionalized N-heterocyclic carbene ligands were synthesized and structurally characterized. In particular, the [1-(R)-4-N-(furan-2-ylmethyl) acetamido-1,2,4-triazol-5-ylidene](2)Ni [R = Et (1b), i-Pr (2b) and Bn (3b)] complexes were obtained by the direct reaction of the corresponding triazolium chloride salts (1-3) a by the treatment with NiCl2 center dot 6H(2)O in presence of K2CO3 as a base. The density functional theory studies performed on these complexes reveal highly polar character of the NHC-Ni sigma-bonding interaction with corresponding molecular orbital having a maximum contribution (59-69%) from the NHC ligand fragments while that of a minimum contribution (4%) from the central nickel atom. The (1-3)b complexes were found to be moderately active for the catalytic borylation reactions of bromoaryl derivatives by bis(pinacolato) diboron reagent (B(2)pin(2)) in the presence of Cs2CO3 as a base at 70 degrees C. (C) 2015 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE SA
 
Date 2016-01-15T04:20:56Z
2016-01-15T04:20:56Z
2015
 
Type Article
 
Identifier JOURNAL OF ORGANOMETALLIC CHEMISTRY, 786,63-70
0022-328X
1872-8561
http://dx.doi.org/10.1016/j.jorganchem.2015.03.007
http://dspace.library.iitb.ac.in/jspui/handle/100/17743
 
Language en