Curcumin Related 1,4-Diazepines: Regioselective Synthesis, Structure Analysis, Tautomerism, NMR Spectroscopy, X-ray Crystallography, Density Functional Theory and GIAO Calculations

Nieto Gómez, Carla Isabel, Andrade, Ana, Sanz, Dionisia, Claramunt, Rosa M., Torralba, M. Carmen, Torres, M. Rosario, Alkorta, Ibon y Elguero, J. . (2017) Curcumin Related 1,4-Diazepines: Regioselective Synthesis, Structure Analysis, Tautomerism, NMR Spectroscopy, X-ray Crystallography, Density Functional Theory and GIAO Calculations. ChemistrySelect


Título Curcumin Related 1,4-Diazepines: Regioselective Synthesis, Structure Analysis, Tautomerism, NMR Spectroscopy, X-ray Crystallography, Density Functional Theory and GIAO Calculations
Autor(es) Nieto Gómez, Carla Isabel
Andrade, Ana
Sanz, Dionisia
Claramunt, Rosa M.
Torralba, M. Carmen
Torres, M. Rosario
Alkorta, Ibon
Elguero, J.
Materia(s) Química
Abstract The reaction of 1,2-ethylenediamine with seven fluorinated β-diketones affords two different 1,4-diazepine series depending on the experimental conditions. Their structures as well as tautomerism have been established by 1H, 13C, 15N and 19F nuclear magnetic resonance in solution supported by density functional theory calculations at the B3LYP/6-311++G(d,p) level. The two compounds obtained from (E)-5-(2-fluoro-4-hydroxyphenyl)-1-phenylpent-4-ene-1,3-dione were analyzed by X-ray crystallography and studied by solid-state NMR.
Palabras clave Curcuminoid
Diazepines
Tautomerism
NMR
X-ray
DFT
Editor(es) Wiley
Fecha 2017-05-02
Identificador bibliuned:DptoQOyBO-FCIE-Articulos-Cinieto-0006
http://e-spacio.uned.es/fez/view/bibliuned:DptoQOyBO-FCIE-Articulos-Cinieto-0006
DOI - identifier 10.1002/slct.201700405
ISSN - identifier 2365-6549
Nombre de la revista ChemistrySelect
Número de Volumen 2
Número de Issue 13
Página inicial 3732
Página final 3738
Publicado en la Revista ChemistrySelect
Idioma eng
Versión de la publicación publishedVersion
Tipo de recurso Article
Derechos de acceso y licencia http://creativecommons.org/licenses/by-nc-nd/4.0
info:eu-repo/semantics/closedAccess
Tipo de acceso Acceso cerrado
Notas adicionales The registered version of this article, first published in ChemistrySelect, is available online at the publisher's website: Wiley https://doi.org/10.1002/slct.201700405
Notas adicionales La versión registrada de este artículo, publicado por primera vez en ChemistrySelect, está disponible en línea en el sitio web del editor: Wiley https://doi.org/10.1002/slct.201700405

 
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Creado: Thu, 01 Feb 2024, 01:39:32 CET