ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION

The organometallic tridentate ketoamine or enaminone compound, (η5-Cp)Fe(η5-C J H4)-C(=0)-CH=C(Me)-NH-C6H4-o-NH2, undergoes an intramolecular cyclocondensation promoted by Cu(C10(4))2-6H(2)0 (2:1 molar ratio) affording the neutral 2-ferrocenyl-4-methyl-1,5-benzodiazepine, 1. Howeve...

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Autores principales:	GALLARDO,CRISTINA, TRUJILLO,ALEXANDER, FUENTEALBA,MAURICIO, VEGA,ANDRES, CARRILLO,DAVID, MANZUR,CAROLINA
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2007
Materias:	Organometallic diazepine organometallic diazepinium DFT calculations X-ray structures ferrocenyl ketoamine ferrocenyl enaminone
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072007000300017
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spelling	oai:scielo:S0717-970720070003000172007-11-29ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATIONGALLARDO,CRISTINATRUJILLO,ALEXANDERFUENTEALBA,MAURICIOVEGA,ANDRESCARRILLO,DAVIDMANZUR,CAROLINA Organometallic diazepine organometallic diazepinium DFT calculations X-ray structures ferrocenyl ketoamine ferrocenyl enaminone The organometallic tridentate ketoamine or enaminone compound, (η5-Cp)Fe(η5-C J H4)-C(=0)-CH=C(Me)-NH-C6H4-o-NH2, undergoes an intramolecular cyclocondensation promoted by Cu(C10(4))2-6H(2)0 (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 calculationsinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.52 n.3 20072007-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072007000300017en10.4067/S0717-97072007000300017
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Organometallic diazepine organometallic diazepinium DFT calculations X-ray structures ferrocenyl ketoamine ferrocenyl enaminone
spellingShingle	Organometallic diazepine organometallic diazepinium DFT calculations X-ray structures ferrocenyl ketoamine ferrocenyl enaminone GALLARDO,CRISTINA TRUJILLO,ALEXANDER FUENTEALBA,MAURICIO VEGA,ANDRES CARRILLO,DAVID MANZUR,CAROLINA ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION
description	The organometallic tridentate ketoamine or enaminone compound, (η5-Cp)Fe(η5-C J H4)-C(=0)-CH=C(Me)-NH-C6H4-o-NH2, undergoes an intramolecular cyclocondensation promoted by Cu(C10(4))2-6H(2)0 (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
author	GALLARDO,CRISTINA TRUJILLO,ALEXANDER FUENTEALBA,MAURICIO VEGA,ANDRES CARRILLO,DAVID MANZUR,CAROLINA
author_facet	GALLARDO,CRISTINA TRUJILLO,ALEXANDER FUENTEALBA,MAURICIO VEGA,ANDRES CARRILLO,DAVID MANZUR,CAROLINA
author_sort	GALLARDO,CRISTINA
title	ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION
title_short	ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION
title_full	ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION
title_fullStr	ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION
title_full_unstemmed	ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION
title_sort	organometallic 1,5-benzodiazepine and 1,5-benzodiaze pinium compounds: synthesis, characterization, x-ray diffraction structures and theoretical investigation
publisher	Sociedad Chilena de Química
publishDate	2007
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072007000300017
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ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION

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