Synthesis, Experimental and Theoretical Study of Azidochromones

A series of 2-(haloalkyl)-3-azidomethyl and 6-azido chromones has been synthetized, characterized and studied by theoretical (DFT calculations) and spectroscopic methods (UV-Vis, NMR). The crystal structure of 3-azidomethyl-2-difluoromethyl chromone, determined by X-ray diffraction methods, shows a...

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Autores principales:	Nárvaez Ordóñez, Ena Gabriela, Pabón Carcelén, Kevin A., Zurita Saltos, Daniel A., Bonilla Valladares, Pablo M., Yánez Darquea, Trosky G., Ramos Guerrero, Luis A., Ulic, Sonia Elizabeth, Jios, Jorge Luis, Echeverría, Gustavo Alberto, Piro, Oscar Enrique, Langer, Peter, Alcívar León, Christian David, Heredia Moya, Jorge
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2022
Materias:	Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/156975
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

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spelling	I19-R120-10915-1569752023-11-01T14:30:58Z http://sedici.unlp.edu.ar/handle/10915/156975 Synthesis, Experimental and Theoretical Study of Azidochromones Nárvaez Ordóñez, Ena Gabriela Pabón Carcelén, Kevin A. Zurita Saltos, Daniel A. Bonilla Valladares, Pablo M. Yánez Darquea, Trosky G. Ramos Guerrero, Luis A. Ulic, Sonia Elizabeth Jios, Jorge Luis Echeverría, Gustavo Alberto Piro, Oscar Enrique Langer, Peter Alcívar León, Christian David Heredia Moya, Jorge 2022 2023-08-28T19:07:34Z en Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis A series of 2-(haloalkyl)-3-azidomethyl and 6-azido chromones has been synthetized, characterized and studied by theoretical (DFT calculations) and spectroscopic methods (UV-Vis, NMR). The crystal structure of 3-azidomethyl-2-difluoromethyl chromone, determined by X-ray diffraction methods, shows a planar framework due to extended π-bond delocalization. Its molecular packing is stabilized by F∙∙∙H, N∙∙∙H and O∙∙∙H hydrogen bonds, π∙∙∙π stacking and C–O∙∙∙π intermolecular interactions. Moreover, AIM, NCI and Hirshfeld analysis evidenced that azido moiety has a significant role in the stabilization of crystal packing through weak intermolecular interactions, where analysis of electronic density suggested closed-shell (CS) interatomic interactions. Centro de Química Inorgánica Instituto de Física La Plata Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis
spellingShingle	Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis Nárvaez Ordóñez, Ena Gabriela Pabón Carcelén, Kevin A. Zurita Saltos, Daniel A. Bonilla Valladares, Pablo M. Yánez Darquea, Trosky G. Ramos Guerrero, Luis A. Ulic, Sonia Elizabeth Jios, Jorge Luis Echeverría, Gustavo Alberto Piro, Oscar Enrique Langer, Peter Alcívar León, Christian David Heredia Moya, Jorge Synthesis, Experimental and Theoretical Study of Azidochromones
topic_facet	Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis
description	A series of 2-(haloalkyl)-3-azidomethyl and 6-azido chromones has been synthetized, characterized and studied by theoretical (DFT calculations) and spectroscopic methods (UV-Vis, NMR). The crystal structure of 3-azidomethyl-2-difluoromethyl chromone, determined by X-ray diffraction methods, shows a planar framework due to extended π-bond delocalization. Its molecular packing is stabilized by F∙∙∙H, N∙∙∙H and O∙∙∙H hydrogen bonds, π∙∙∙π stacking and C–O∙∙∙π intermolecular interactions. Moreover, AIM, NCI and Hirshfeld analysis evidenced that azido moiety has a significant role in the stabilization of crystal packing through weak intermolecular interactions, where analysis of electronic density suggested closed-shell (CS) interatomic interactions.
format	Articulo Articulo
author	Nárvaez Ordóñez, Ena Gabriela Pabón Carcelén, Kevin A. Zurita Saltos, Daniel A. Bonilla Valladares, Pablo M. Yánez Darquea, Trosky G. Ramos Guerrero, Luis A. Ulic, Sonia Elizabeth Jios, Jorge Luis Echeverría, Gustavo Alberto Piro, Oscar Enrique Langer, Peter Alcívar León, Christian David Heredia Moya, Jorge
author_facet	Nárvaez Ordóñez, Ena Gabriela Pabón Carcelén, Kevin A. Zurita Saltos, Daniel A. Bonilla Valladares, Pablo M. Yánez Darquea, Trosky G. Ramos Guerrero, Luis A. Ulic, Sonia Elizabeth Jios, Jorge Luis Echeverría, Gustavo Alberto Piro, Oscar Enrique Langer, Peter Alcívar León, Christian David Heredia Moya, Jorge
author_sort	Nárvaez Ordóñez, Ena Gabriela
title	Synthesis, Experimental and Theoretical Study of Azidochromones
title_short	Synthesis, Experimental and Theoretical Study of Azidochromones
title_full	Synthesis, Experimental and Theoretical Study of Azidochromones
title_fullStr	Synthesis, Experimental and Theoretical Study of Azidochromones
title_full_unstemmed	Synthesis, Experimental and Theoretical Study of Azidochromones
title_sort	synthesis, experimental and theoretical study of azidochromones
publishDate	2022
url	http://sedici.unlp.edu.ar/handle/10915/156975
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Synthesis, Experimental and Theoretical Study of Azidochromones

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