Syntheses and spectra of chromium-titanium complexes bridged by carboxylate substituted cyclopentadienyl group: The structure of Cp2Ti(CH3){[OC(O)C5H4]Cr(NO)2Cl}

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Title:	Syntheses and spectra of chromium-titanium complexes bridged by carboxylate substituted cyclopentadienyl group: The structure of Cp2Ti(CH3){[OC(O)C5H4]Cr(NO)2Cl}
Authors:	Wang, Y.-P.a , Pang, S.-R.a, Cheng, H.-Y.a, Lin, T.-S.a, Wang, Y.b, Lee, G.-H.b
Contributors:	Department of Chemistry, Tunghai University
Keywords:	13C NMR, B3LYP;Chromium;Nitrosyl;Titanium
Date:	2008
Issue Date:	2013-05-14T09:04:34Z (UTC)
Abstract:	Mono-demethylation of Cp2Ti(CH3)2 in dichloromethane with 1 M equivalent of [η5-(C5H4COOH)]Cr(CO)2NO (5), [η5-(C5H4COOH)]Cr(NO)2X] (X = Cl 6, X = I 7) and [η5-(C5H4COOH)]W(CO)3CH3 (8) gives Cp2Ti(CH3){[OC(O)C5H4]Cr(CO)2NO} (9), Cp2Ti(CH3){[OC(O)C5H4]Cr(NO)2Cl} (10), Cp2Ti(CH3){[OC(O)C5H4]Cr(NO)2I} (11) and Cp2Ti(CH3){[OC(O)C5H4]W(CO)3CH3} (12), respectively. The structure of 10 has been solved by X-ray diffraction studies. One of the nitrosyl groups is located at the site away from the exocyclic carbonyl carbon of the Cp(Cr) ring with twist angle of 178.1°. All the data reveals that Cp2Ti(CH3)- is a strong electron-donating group. The opposite correlation was observed on the chemical shift assignments of C(2)-C(5) in compounds 5-12, using HetCOR NMR spectroscopy, as compared with the NMR data of their ferrocene analogues. The electron density distribution in the cyclopentadienyl ring is discussed on the basis of 13C NMR data and those of 10 are compared with the calculations via density functional B3LYP correlation- exchange method. ? 2007 Elsevier B.V. All rights reserved.
Relation:	Journal of Organometallic Chemistry Volume 693, Issue 2, 15 January 2008, Pages 329-337
Appears in Collections:	[化學系所] 期刊論文

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