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vol.52 número3PRELIMINARY PHYSICAL CHEMICAL CHARACTERIZATION OF RIVER WATERS AND SEDIMENTS AFFECTED BY COPPER MINING ACTIVITY IN CENTRAL CHILE: APPLICATION OF MULTIVARIATE ANALYSISCONFORMATIONAL PREFERENCE OF 4-ETHYL- 6-METHYL-1,3-DITHIANES índice de autoresíndice de assuntospesquisa de artigos
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Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

GALLARDO, CRISTINA et al. ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION. J. Chil. Chem. Soc. [online]. 2007, vol.52, n.3, pp.1266-1270. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072007000300017.

The organometallic tridentate ketoamine or enaminone compound, (η5-Cp)Fe(η5-CJH4)-C(=0)-CH=C(Me)-NH-C6H4-o-NH2, undergoes an intramolecular cyclocondensation promoted by Cu(C104)2-6H20 (2:1 molar ratio) affording the neutral 2-ferrocenyl-4-methyl-1,5-benzodiazepine, 1. However, when the molar ratio used is 1:1, the ketoamine or enaminone compound transforms into the 2-ferrocenyl-4-methyl-1,5-benzodiazepinium cation, [2]+. The X-ray molecular structure of 1 exhibits a seven-membered ring with a boat conformation, and two folding dihedral angles along the N(l)-N(2) and C(11)-C(13) axes. In the case of [2]+, the structure shows only one folding dihedral angle along the N(l)-N(2) axis. A rationalization of the properties of 1 and [2]+ is provided through DFT calculations

Palavras-chave : Organometallic diazepine; organometallic diazepinium; DFT calculations; X-ray structures; ferrocenyl ketoamine; ferrocenyl enaminone.

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