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Experimental and theoretical studies of a silver complex of O-functionalized N-heterocyclic carbene

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Title Experimental and theoretical studies of a silver complex of O-functionalized N-heterocyclic carbene
 
Creator SAMANTARAY, MANOJA K
ROY, DIPANKAR
PATRA, AHINDRA
STEPHEN, RAJI
SHAIKH, MOBIN M
SUNOJ, RB
GHOSH, PRASENJIT
 
Subject complexation
synthesis (chemical)
silver compounds
x-ray diffraction
indium compounds
 
Description Experimental and theoretical studies of a silver complex namely, [1-i-propyl-3-(2-oxo-2-t-butyl ethyl)imidazol-2-ylidene]AgCl (1b), supported over an O-functionalized N-heterocyclic carbene ligand are reported. Specifically, [1-i-propyl-3-(2-oxo-2-t-butyl ethyl)imidazol-2-ylidene]AgCl (1b) was synthesized by reaction of 1-i-propyl-3-(2-oxo-2-t-butyl ethyl)imidazolium chloride 1a with Ag2O in 42% yield. The 1-i-propyl-3-(2-oxo-2-t-butyl ethyl)imidazolium chloride 1a was synthesized by the alkylation reaction of 1-i-propylimidazole with α-chloropinacolone in 70% yield. The molecular structures of 1a and 1b have been determined by X-ray diffraction. Detailed theoretical investigation has been performed using the density functional theory method with the B3LYP functional. Bonding in 1b has been probed with the help of charge decomposition analysis (CDA), atoms in molecule (AIM) approach as well as natural bond orbital (NBO) methods. The Ag–NHC bond has a dominantly covalent character with NHC acting as an effective σ-donor. The π-back-bonding from the metal to the ligand was found to be negligible.
 
Publisher Elsevier
 
Date 2009-03-02T12:55:44Z
2011-11-25T18:24:08Z
2011-12-26T13:06:30Z
2011-12-27T05:54:21Z
2009-03-02T12:55:44Z
2011-11-25T18:24:08Z
2011-12-26T13:06:30Z
2011-12-27T05:54:21Z
2006
 
Type Article
 
Identifier Journal of Organometallic Chemistry 691(18), 3797-3805
0022-328X
http://dx.doi.org/10.1016/j.jorganchem.2006.05.037
http://hdl.handle.net/10054/846
http://dspace.library.iitb.ac.in/xmlui/handle/10054/846
 
Language en