Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies

Autores
Baishya, Trishnajyoti; Gomila, Rosa M.; BarceloOliver, Miquel; Gil, Diego Mauricio; Bhattacharyya, Manjit K.; Frontera, Antonio
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Two new Ni(II) and Co(II) coordination compounds, viz., [Ni(H2O)5(DMAP)](IPhth)·2H2O (1) and [Co(Hdmpz)4(H2O)2]Cl2 (2) (where DMAP = 4-dimethylaminopyridine, IPhth = Isophthalate, Hdmpz = 3,5-dimethylpyrazole),were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR and electronic) and single-crystal X-ray diffraction techniques. Compound 1 crystallizes as a co-crystal hydrate of Ni(II), whereas compound 2 is a mononuclear compound of Co(II). The crystal structure analysis of compound 1 reveals the presence of various non-covalent interactions such as anion–π, π–π, C–H∙∙∙π, C–H∙∙∙C, etc., which stabilize the layered assembly of the compound. In compound 2, enclathration of counter chloride ions within the supramolecular trimeric host cavity plays a crucial role in the stabilization of the compound. The non-covalent interactions observed in the crystal structures were further studied theoretically, focusing on the cooperative π-stacking interactions between the DMAP and IPhth counter-ions in 1. To identify the non-covalent interactions of the compounds, Hirshfeld surfaces and their associated two-dimensional fingerprint regions were analyzed. Theoretical calculations confirm that H-bonding interactions combined with the π-stacking contacts are crucial synthons for the solid-state stability of compound 1.
Fil: Baishya, Trishnajyoti. Cotton University; India
Fil: Gomila, Rosa M.. Universitat de Les Illes Balears; España
Fil: BarceloOliver, Miquel. Universitat de Les Illes Balears; España
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina
Fil: Bhattacharyya, Manjit K.. Cotton University; India
Fil: Frontera, Antonio. Universitat de Les Illes Balears; España
Materia
CO-CRYSTAL HYDRATE
COOPERATIVE Π-STACKING
DFT CALCULATIONS
ENCLATHRATION
SUPRAMOLECULAR ASSEMBLIES
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/241425
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/241425
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical StudiesBaishya, TrishnajyotiGomila, Rosa M.BarceloOliver, MiquelGil, Diego MauricioBhattacharyya, Manjit K.Frontera, AntonioCO-CRYSTAL HYDRATECOOPERATIVE Π-STACKINGDFT CALCULATIONSENCLATHRATIONSUPRAMOLECULAR ASSEMBLIEShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Two new Ni(II) and Co(II) coordination compounds, viz., [Ni(H2O)5(DMAP)](IPhth)·2H2O (1) and [Co(Hdmpz)4(H2O)2]Cl2 (2) (where DMAP = 4-dimethylaminopyridine, IPhth = Isophthalate, Hdmpz = 3,5-dimethylpyrazole),were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR and electronic) and single-crystal X-ray diffraction techniques. Compound 1 crystallizes as a co-crystal hydrate of Ni(II), whereas compound 2 is a mononuclear compound of Co(II). The crystal structure analysis of compound 1 reveals the presence of various non-covalent interactions such as anion–π, π–π, C–H∙∙∙π, C–H∙∙∙C, etc., which stabilize the layered assembly of the compound. In compound 2, enclathration of counter chloride ions within the supramolecular trimeric host cavity plays a crucial role in the stabilization of the compound. The non-covalent interactions observed in the crystal structures were further studied theoretically, focusing on the cooperative π-stacking interactions between the DMAP and IPhth counter-ions in 1. To identify the non-covalent interactions of the compounds, Hirshfeld surfaces and their associated two-dimensional fingerprint regions were analyzed. Theoretical calculations confirm that H-bonding interactions combined with the π-stacking contacts are crucial synthons for the solid-state stability of compound 1.Fil: Baishya, Trishnajyoti. Cotton University; IndiaFil: Gomila, Rosa M.. Universitat de Les Illes Balears; EspañaFil: BarceloOliver, Miquel. Universitat de Les Illes Balears; EspañaFil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; ArgentinaFil: Bhattacharyya, Manjit K.. Cotton University; IndiaFil: Frontera, Antonio. Universitat de Les Illes Balears; EspañaMDPI2023-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/241425Baishya, Trishnajyoti; Gomila, Rosa M.; BarceloOliver, Miquel; Gil, Diego Mauricio; Bhattacharyya, Manjit K.; et al.; Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies; MDPI; Crystals; 13; 2; 2-2023; 1-192073-4352CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.3390/cryst13020203info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:16:06Zoai:ri.conicet.gov.ar:11336/241425instacron: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:34982025-10-22 11:16:06.755CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
title Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
spellingShingle Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
Baishya, Trishnajyoti
CO-CRYSTAL HYDRATE
COOPERATIVE Π-STACKING
DFT CALCULATIONS
ENCLATHRATION
SUPRAMOLECULAR ASSEMBLIES
title_short Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
title_full Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
title_fullStr Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
title_full_unstemmed Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
title_sort Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
dc.creator.none.fl_str_mv Baishya, Trishnajyoti
Gomila, Rosa M.
BarceloOliver, Miquel
Gil, Diego Mauricio
Bhattacharyya, Manjit K.
Frontera, Antonio
author Baishya, Trishnajyoti
author_facet Baishya, Trishnajyoti
Gomila, Rosa M.
BarceloOliver, Miquel
Gil, Diego Mauricio
Bhattacharyya, Manjit K.
Frontera, Antonio
author_role author
author2 Gomila, Rosa M.
BarceloOliver, Miquel
Gil, Diego Mauricio
Bhattacharyya, Manjit K.
Frontera, Antonio
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv CO-CRYSTAL HYDRATE
COOPERATIVE Π-STACKING
DFT CALCULATIONS
ENCLATHRATION
SUPRAMOLECULAR ASSEMBLIES
topic CO-CRYSTAL HYDRATE
COOPERATIVE Π-STACKING
DFT CALCULATIONS
ENCLATHRATION
SUPRAMOLECULAR ASSEMBLIES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Two new Ni(II) and Co(II) coordination compounds, viz., [Ni(H2O)5(DMAP)](IPhth)·2H2O (1) and [Co(Hdmpz)4(H2O)2]Cl2 (2) (where DMAP = 4-dimethylaminopyridine, IPhth = Isophthalate, Hdmpz = 3,5-dimethylpyrazole),were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR and electronic) and single-crystal X-ray diffraction techniques. Compound 1 crystallizes as a co-crystal hydrate of Ni(II), whereas compound 2 is a mononuclear compound of Co(II). The crystal structure analysis of compound 1 reveals the presence of various non-covalent interactions such as anion–π, π–π, C–H∙∙∙π, C–H∙∙∙C, etc., which stabilize the layered assembly of the compound. In compound 2, enclathration of counter chloride ions within the supramolecular trimeric host cavity plays a crucial role in the stabilization of the compound. The non-covalent interactions observed in the crystal structures were further studied theoretically, focusing on the cooperative π-stacking interactions between the DMAP and IPhth counter-ions in 1. To identify the non-covalent interactions of the compounds, Hirshfeld surfaces and their associated two-dimensional fingerprint regions were analyzed. Theoretical calculations confirm that H-bonding interactions combined with the π-stacking contacts are crucial synthons for the solid-state stability of compound 1.
Fil: Baishya, Trishnajyoti. Cotton University; India
Fil: Gomila, Rosa M.. Universitat de Les Illes Balears; España
Fil: BarceloOliver, Miquel. Universitat de Les Illes Balears; España
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina
Fil: Bhattacharyya, Manjit K.. Cotton University; India
Fil: Frontera, Antonio. Universitat de Les Illes Balears; España
description Two new Ni(II) and Co(II) coordination compounds, viz., [Ni(H2O)5(DMAP)](IPhth)·2H2O (1) and [Co(Hdmpz)4(H2O)2]Cl2 (2) (where DMAP = 4-dimethylaminopyridine, IPhth = Isophthalate, Hdmpz = 3,5-dimethylpyrazole),were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR and electronic) and single-crystal X-ray diffraction techniques. Compound 1 crystallizes as a co-crystal hydrate of Ni(II), whereas compound 2 is a mononuclear compound of Co(II). The crystal structure analysis of compound 1 reveals the presence of various non-covalent interactions such as anion–π, π–π, C–H∙∙∙π, C–H∙∙∙C, etc., which stabilize the layered assembly of the compound. In compound 2, enclathration of counter chloride ions within the supramolecular trimeric host cavity plays a crucial role in the stabilization of the compound. The non-covalent interactions observed in the crystal structures were further studied theoretically, focusing on the cooperative π-stacking interactions between the DMAP and IPhth counter-ions in 1. To identify the non-covalent interactions of the compounds, Hirshfeld surfaces and their associated two-dimensional fingerprint regions were analyzed. Theoretical calculations confirm that H-bonding interactions combined with the π-stacking contacts are crucial synthons for the solid-state stability of compound 1.
publishDate 2023
dc.date.none.fl_str_mv 2023-02
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/11336/241425
Baishya, Trishnajyoti; Gomila, Rosa M.; BarceloOliver, Miquel; Gil, Diego Mauricio; Bhattacharyya, Manjit K.; et al.; Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies; MDPI; Crystals; 13; 2; 2-2023; 1-19
2073-4352
CONICET Digital
CONICET
url http://hdl.handle.net/11336/241425
identifier_str_mv Baishya, Trishnajyoti; Gomila, Rosa M.; BarceloOliver, Miquel; Gil, Diego Mauricio; Bhattacharyya, Manjit K.; et al.; Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies; MDPI; Crystals; 13; 2; 2-2023; 1-19
2073-4352
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.3390/cryst13020203
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 12.982451

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