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
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Creator |
SAMANTARAY, MANOJA K
ROY, DIPANKAR PATRA, AHINDRA STEPHEN, RAJI SHAIKH, MOBIN M SUNOJ, RB GHOSH, PRASENJIT |
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Subject |
complexation
synthesis (chemical) silver compounds x-ray diffraction indium compounds |
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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.
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Publisher |
Elsevier
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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 |
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Type |
Article
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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 |
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Language |
en
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