Synthesis, Experimental and Theoretical Study of Azidochromones
- Autores
- 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
- Año de publicación
- 2022
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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 - Materia
-
Química
Física
azidochromone
spectroscopic properties
structural X-ray diffraction
quantum chemical calculations
Hirshfeld surface analysis - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/156975
Ver los metadatos del registro completo
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Synthesis, Experimental and Theoretical Study of AzidochromonesNárvaez Ordóñez, Ena GabrielaPabón Carcelén, Kevin A.Zurita Saltos, Daniel A.Bonilla Valladares, Pablo M.Yánez Darquea, Trosky G.Ramos Guerrero, Luis A.Ulic, Sonia ElizabethJios, Jorge LuisEcheverría, Gustavo AlbertoPiro, Oscar EnriqueLanger, PeterAlcívar León, Christian DavidHeredia Moya, JorgeQuímicaFísicaazidochromonespectroscopic propertiesstructural X-ray diffractionquantum chemical calculationsHirshfeld surface analysisA 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 InorgánicaInstituto de Física La Plata2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/156975enginfo:eu-repo/semantics/altIdentifier/issn/1420-3049info:eu-repo/semantics/altIdentifier/doi/10.3390/molecules27092636info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:21:46Zoai:sedici.unlp.edu.ar:10915/156975Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:21:46.756SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Synthesis, Experimental and Theoretical Study of Azidochromones |
| title |
Synthesis, Experimental and Theoretical Study of Azidochromones |
| spellingShingle |
Synthesis, Experimental and Theoretical Study of Azidochromones Nárvaez Ordóñez, Ena Gabriela Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis |
| 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 |
| dc.creator.none.fl_str_mv |
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 |
Nárvaez Ordóñez, Ena Gabriela |
| 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_role |
author |
| author2 |
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 |
| author2_role |
author author author author author author author author author author author author |
| dc.subject.none.fl_str_mv |
Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis |
| topic |
Química Física azidochromone spectroscopic properties structural X-ray diffraction quantum chemical calculations Hirshfeld surface analysis |
| dc.description.none.fl_txt_mv |
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 |
| 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. |
| publishDate |
2022 |
| dc.date.none.fl_str_mv |
2022 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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http://sedici.unlp.edu.ar/handle/10915/156975 |
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eng |
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eng |
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info:eu-repo/semantics/altIdentifier/issn/1420-3049 info:eu-repo/semantics/altIdentifier/doi/10.3390/molecules27092636 |
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openAccess |
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