Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence p...

Autores: Di Santo, Alfredo Alejandro; Pérez, Hiram; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Iglesias, Rodrigo Alejandro; Carbonio, Raul Ernesto; Ben Altabef, Aída; Gil, Diego Mauricio
Año de publicación: 2018
Idioma: inglés
Tipo de recurso: artículo
Estado: versión publicada
Descripción: Four new thiocyanate-Zn(ii) and -Cd(ii) complexes with 1-methylimidazole (1-MeIm) and 2-methylimidazole (2-MeIm), namely, Zn(1-MeIm)2(SCN)2 (1), Zn(2-MeIm)2(SCN)2 (2), Cd(1-MeIm)4(SCN)2 (3) and polymeric [Cd(2-MeIm)2(SCN)2]n (4), have been synthesized and characterized by IR, Raman and UV-Vis spectroscopy. The thermal behavior for all complexes was evaluated by thermo-gravimetric analysis and differential thermal analysis. The crystal structures of complexes 1-4 were solved by single-crystal X-ray diffraction methods. A study of intermolecular interactions in the solid state compounds revealed that molecules are linked by weak N-H⋯S and C-H⋯S hydrogen bonds and also by C-H⋯π interaction in the case of structures 2-4, which are responsible for the formation and stability of the molecular assemblies. Hirshfeld surfaces and 2D-fingerprint plots allowed us to visualize the intermolecular contacts and their relative contributions to the total surface for each compound. A comparative analysis against similar halogen-bonded complexes was carried out to investigate the tendency of inter-molecular interactions to form contacts in crystals by using the enrichment ratio descriptor. The emission spectra of the free imidazole derivatives and their Zn(ii) and Cd(ii) complexes were recorded in acetonitrile solutions. The emissions observed in the spectra of complexes were ascribed to the intra-ligand transitions and ligand-to-metal charge transfer and we have observed an interesting correlation between the fluorescence intensities and C-H⋯π interactions.
Fil: Di Santo, Alfredo Alejandro. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Pérez, Hiram. Universidad de La Habana; Cuba
Fil: Echeverría, Gustavo Alberto. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Piro, Oscar Enrique. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Iglesias, Rodrigo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Carbonio, Raul Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Ben Altabef, Aída. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Materia: THIOCYANATE
COMPLEXES
METHYLIMIDAZOLE
LUMINISCENCE
Nivel de accesibilidad: acceso abierto
Condiciones de uso: https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
Institución: Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador: oai:ri.conicet.gov.ar:11336/84845

Acceder

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network_name_str	CONICET Digital (CONICET)
spelling	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence propertiesDi Santo, Alfredo AlejandroPérez, HiramEcheverría, Gustavo AlbertoPiro, Oscar EnriqueIglesias, Rodrigo AlejandroCarbonio, Raul ErnestoBen Altabef, AídaGil, Diego MauricioTHIOCYANATECOMPLEXESMETHYLIMIDAZOLELUMINISCENCEhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Four new thiocyanate-Zn(ii) and -Cd(ii) complexes with 1-methylimidazole (1-MeIm) and 2-methylimidazole (2-MeIm), namely, Zn(1-MeIm)2(SCN)2 (1), Zn(2-MeIm)2(SCN)2 (2), Cd(1-MeIm)4(SCN)2 (3) and polymeric [Cd(2-MeIm)2(SCN)2]n (4), have been synthesized and characterized by IR, Raman and UV-Vis spectroscopy. The thermal behavior for all complexes was evaluated by thermo-gravimetric analysis and differential thermal analysis. The crystal structures of complexes 1-4 were solved by single-crystal X-ray diffraction methods. A study of intermolecular interactions in the solid state compounds revealed that molecules are linked by weak N-H⋯S and C-H⋯S hydrogen bonds and also by C-H⋯π interaction in the case of structures 2-4, which are responsible for the formation and stability of the molecular assemblies. Hirshfeld surfaces and 2D-fingerprint plots allowed us to visualize the intermolecular contacts and their relative contributions to the total surface for each compound. A comparative analysis against similar halogen-bonded complexes was carried out to investigate the tendency of inter-molecular interactions to form contacts in crystals by using the enrichment ratio descriptor. The emission spectra of the free imidazole derivatives and their Zn(ii) and Cd(ii) complexes were recorded in acetonitrile solutions. The emissions observed in the spectra of complexes were ascribed to the intra-ligand transitions and ligand-to-metal charge transfer and we have observed an interesting correlation between the fluorescence intensities and C-H⋯π interactions.Fil: Di Santo, Alfredo Alejandro. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Pérez, Hiram. Universidad de La Habana; CubaFil: Echeverría, Gustavo Alberto. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Piro, Oscar Enrique. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Iglesias, Rodrigo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Carbonio, Raul Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Ben Altabef, Aída. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Gil, Diego Mauricio. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaRoyal Society of Chemistry2018-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/84845Di Santo, Alfredo Alejandro; Pérez, Hiram; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Iglesias, Rodrigo Alejandro; et al.; Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties; Royal Society of Chemistry; RSC Advances; 8; 42; 6-2018; 23891-239022046-2069CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/RA/C8RA04452J#!divAbstractinfo:eu-repo/semantics/altIdentifier/doi/10.1039/c8ra04452jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:07:39Zoai:ri.conicet.gov.ar:11336/84845instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:07:40.207CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
title	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
spellingShingle	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties Di Santo, Alfredo Alejandro THIOCYANATE COMPLEXES METHYLIMIDAZOLE LUMINISCENCE
title_short	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
title_full	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
title_fullStr	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
title_full_unstemmed	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
title_sort	Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
dc.creator.none.fl_str_mv	Di Santo, Alfredo Alejandro Pérez, Hiram Echeverría, Gustavo Alberto Piro, Oscar Enrique Iglesias, Rodrigo Alejandro Carbonio, Raul Ernesto Ben Altabef, Aída Gil, Diego Mauricio
author	Di Santo, Alfredo Alejandro
author_facet	Di Santo, Alfredo Alejandro Pérez, Hiram Echeverría, Gustavo Alberto Piro, Oscar Enrique Iglesias, Rodrigo Alejandro Carbonio, Raul Ernesto Ben Altabef, Aída Gil, Diego Mauricio
author_role	author
author2	Pérez, Hiram Echeverría, Gustavo Alberto Piro, Oscar Enrique Iglesias, Rodrigo Alejandro Carbonio, Raul Ernesto Ben Altabef, Aída Gil, Diego Mauricio
author2_role	author author author author author author author
dc.subject.none.fl_str_mv	THIOCYANATE COMPLEXES METHYLIMIDAZOLE LUMINISCENCE
topic	THIOCYANATE COMPLEXES METHYLIMIDAZOLE LUMINISCENCE
purl_subject.fl_str_mv	https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv	Four new thiocyanate-Zn(ii) and -Cd(ii) complexes with 1-methylimidazole (1-MeIm) and 2-methylimidazole (2-MeIm), namely, Zn(1-MeIm)2(SCN)2 (1), Zn(2-MeIm)2(SCN)2 (2), Cd(1-MeIm)4(SCN)2 (3) and polymeric [Cd(2-MeIm)2(SCN)2]n (4), have been synthesized and characterized by IR, Raman and UV-Vis spectroscopy. The thermal behavior for all complexes was evaluated by thermo-gravimetric analysis and differential thermal analysis. The crystal structures of complexes 1-4 were solved by single-crystal X-ray diffraction methods. A study of intermolecular interactions in the solid state compounds revealed that molecules are linked by weak N-H⋯S and C-H⋯S hydrogen bonds and also by C-H⋯π interaction in the case of structures 2-4, which are responsible for the formation and stability of the molecular assemblies. Hirshfeld surfaces and 2D-fingerprint plots allowed us to visualize the intermolecular contacts and their relative contributions to the total surface for each compound. A comparative analysis against similar halogen-bonded complexes was carried out to investigate the tendency of inter-molecular interactions to form contacts in crystals by using the enrichment ratio descriptor. The emission spectra of the free imidazole derivatives and their Zn(ii) and Cd(ii) complexes were recorded in acetonitrile solutions. The emissions observed in the spectra of complexes were ascribed to the intra-ligand transitions and ligand-to-metal charge transfer and we have observed an interesting correlation between the fluorescence intensities and C-H⋯π interactions. Fil: Di Santo, Alfredo Alejandro. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina Fil: Pérez, Hiram. Universidad de La Habana; Cuba Fil: Echeverría, Gustavo Alberto. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina Fil: Piro, Oscar Enrique. Facultad de Ciencias Exactas, Universidad Nacional de la Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina Fil: Iglesias, Rodrigo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Carbonio, Raul Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Ben Altabef, Aída. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
description	Four new thiocyanate-Zn(ii) and -Cd(ii) complexes with 1-methylimidazole (1-MeIm) and 2-methylimidazole (2-MeIm), namely, Zn(1-MeIm)2(SCN)2 (1), Zn(2-MeIm)2(SCN)2 (2), Cd(1-MeIm)4(SCN)2 (3) and polymeric [Cd(2-MeIm)2(SCN)2]n (4), have been synthesized and characterized by IR, Raman and UV-Vis spectroscopy. The thermal behavior for all complexes was evaluated by thermo-gravimetric analysis and differential thermal analysis. The crystal structures of complexes 1-4 were solved by single-crystal X-ray diffraction methods. A study of intermolecular interactions in the solid state compounds revealed that molecules are linked by weak N-H⋯S and C-H⋯S hydrogen bonds and also by C-H⋯π interaction in the case of structures 2-4, which are responsible for the formation and stability of the molecular assemblies. Hirshfeld surfaces and 2D-fingerprint plots allowed us to visualize the intermolecular contacts and their relative contributions to the total surface for each compound. A comparative analysis against similar halogen-bonded complexes was carried out to investigate the tendency of inter-molecular interactions to form contacts in crystals by using the enrichment ratio descriptor. The emission spectra of the free imidazole derivatives and their Zn(ii) and Cd(ii) complexes were recorded in acetonitrile solutions. The emissions observed in the spectra of complexes were ascribed to the intra-ligand transitions and ligand-to-metal charge transfer and we have observed an interesting correlation between the fluorescence intensities and C-H⋯π interactions.
publishDate	2018
dc.date.none.fl_str_mv	2018-06
dc.type.none.fl_str_mv	info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo
format	article
status_str	publishedVersion
dc.identifier.none.fl_str_mv	http://hdl.handle.net/11336/84845 Di Santo, Alfredo Alejandro; Pérez, Hiram; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Iglesias, Rodrigo Alejandro; et al.; Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties; Royal Society of Chemistry; RSC Advances; 8; 42; 6-2018; 23891-23902 2046-2069 CONICET Digital CONICET
url	http://hdl.handle.net/11336/84845
identifier_str_mv	Di Santo, Alfredo Alejandro; Pérez, Hiram; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Iglesias, Rodrigo Alejandro; et al.; Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties; Royal Society of Chemistry; RSC Advances; 8; 42; 6-2018; 23891-23902 2046-2069 CONICET Digital CONICET
dc.language.none.fl_str_mv	eng
language	eng
dc.relation.none.fl_str_mv	info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/RA/C8RA04452J#!divAbstract info:eu-repo/semantics/altIdentifier/doi/10.1039/c8ra04452j
dc.rights.none.fl_str_mv	info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv	openAccess
rights_invalid_str_mv	https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv	application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf
dc.publisher.none.fl_str_mv	Royal Society of Chemistry
publisher.none.fl_str_mv	Royal Society of Chemistry
dc.source.none.fl_str_mv	reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str	CONICET Digital (CONICET)
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instname_str	Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv	CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv	dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score	13.070432

Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence p...

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