The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 U...

Autores
Saadallah, Yaakoub; Setifi, Zouaoui; Ferjani, Hela; Glidewell, Christopher; Jelsch, Christian; Setifi, Fatima; Gil, Diego Mauricio; Echeverria, Jorge; Reedijk, Jan
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The synthesis and structural details of a mixed-ligand Cu(II) coordination compound, specifically catena-poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] 1, are reported. The title compound was synthesized utilizing a solvothermal method by employing dicyanamide, 1,10-phenanthroline-5,6-dione (phendione) and copper(II) sulfate pentahydrate (CuSO4•5H2O) as the starting materials. The title compound was characterized by standard analytical and spectroscopic methods. The 3D structure was determined by single-crystal X-ray diffraction. Examination of the supramolecular interaction patterns indicates that the stability of the ladder structure is achieved by the bridging dca anions and the presence of weak hydrogen-bonding contacts, specifically C-H···O and C-H···N bonds, as well as C-O/N···π interactions. These interactions together contribute to the formation of a ladder-type infinite chain structure. The generated structure has been theoretically investigated with Hirshfeld surface analysis, QTAIM and NCI analysis to reveal the interaction energies and bonds present inside and between molecules. The non-covalent interactions present in the crystal structure were further investigated theoretically, with particular attention to the cooperative C ≡ N···π(py) and N···π(hole) interactions involving the dicyanamide ligand and nitrile moieties in the compound. The solid-state stability of compound 1 appears to be strongly influenced by the cooperative effect of H-bonding interactions as well as the C ≡ N···π(py) and N···π(hole) contacts, as confirmed by theoretical calculations.
Fil: Saadallah, Yaakoub. Université Ferhat Abbas Sétif 1; Argelia
Fil: Setifi, Zouaoui. Université Ferhat Abbas Sétif 1; Argelia. Université 20 Août 1955- Skikda; Argelia
Fil: Ferjani, Hela. Imam Mohammad Ibn Saud Islamic University; Arabia Saudita
Fil: Glidewell, Christopher. University of St. Andrews; Reino Unido
Fil: Jelsch, Christian. Université de Lorraine; Francia
Fil: Setifi, Fatima. Université Ferhat Abbas Sétif 1; Argelia
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: Echeverria, Jorge. Universidad de Zaragoza; España
Fil: Reedijk, Jan. Leiden University; Países Bajos
Materia
PHENDIONE
DICYANAMIDE
SUPRAMOLECULAR ASSEMBLY
HIRSHFELD SURFACE ANALYSIS
Nivel de accesibilidad
acceso abierto
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https://creativecommons.org/licenses/by/2.5/ar/
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CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
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oai:ri.conicet.gov.ar:11336/262785
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the ChainSaadallah, YaakoubSetifi, ZouaouiFerjani, HelaGlidewell, ChristopherJelsch, ChristianSetifi, FatimaGil, Diego MauricioEcheverria, JorgeReedijk, JanPHENDIONEDICYANAMIDESUPRAMOLECULAR ASSEMBLYHIRSHFELD SURFACE ANALYSIShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The synthesis and structural details of a mixed-ligand Cu(II) coordination compound, specifically catena-poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] 1, are reported. The title compound was synthesized utilizing a solvothermal method by employing dicyanamide, 1,10-phenanthroline-5,6-dione (phendione) and copper(II) sulfate pentahydrate (CuSO4•5H2O) as the starting materials. The title compound was characterized by standard analytical and spectroscopic methods. The 3D structure was determined by single-crystal X-ray diffraction. Examination of the supramolecular interaction patterns indicates that the stability of the ladder structure is achieved by the bridging dca anions and the presence of weak hydrogen-bonding contacts, specifically C-H···O and C-H···N bonds, as well as C-O/N···π interactions. These interactions together contribute to the formation of a ladder-type infinite chain structure. The generated structure has been theoretically investigated with Hirshfeld surface analysis, QTAIM and NCI analysis to reveal the interaction energies and bonds present inside and between molecules. The non-covalent interactions present in the crystal structure were further investigated theoretically, with particular attention to the cooperative C ≡ N···π(py) and N···π(hole) interactions involving the dicyanamide ligand and nitrile moieties in the compound. The solid-state stability of compound 1 appears to be strongly influenced by the cooperative effect of H-bonding interactions as well as the C ≡ N···π(py) and N···π(hole) contacts, as confirmed by theoretical calculations.Fil: Saadallah, Yaakoub. Université Ferhat Abbas Sétif 1; ArgeliaFil: Setifi, Zouaoui. Université Ferhat Abbas Sétif 1; Argelia. Université 20 Août 1955- Skikda; ArgeliaFil: Ferjani, Hela. Imam Mohammad Ibn Saud Islamic University; Arabia SauditaFil: Glidewell, Christopher. University of St. Andrews; Reino UnidoFil: Jelsch, Christian. Université de Lorraine; FranciaFil: Setifi, Fatima. Université Ferhat Abbas Sétif 1; ArgeliaFil: 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: Echeverria, Jorge. Universidad de Zaragoza; EspañaFil: Reedijk, Jan. Leiden University; Países BajosSpringer/Plenum Publishers2024-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/262785Saadallah, Yaakoub; Setifi, Zouaoui; Ferjani, Hela; Glidewell, Christopher; Jelsch, Christian; et al.; The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain; Springer/Plenum Publishers; Journal Of Chemical Crystallography; 55; 1; 9-2024; 10-211074-1542CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/10.1007/s10870-024-01028-zinfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10870-024-01028-zinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:40:26Zoai:ri.conicet.gov.ar:11336/262785instacron: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 09:40:26.314CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
title The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
spellingShingle The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
Saadallah, Yaakoub
PHENDIONE
DICYANAMIDE
SUPRAMOLECULAR ASSEMBLY
HIRSHFELD SURFACE ANALYSIS
title_short The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
title_full The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
title_fullStr The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
title_full_unstemmed The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
title_sort The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain
dc.creator.none.fl_str_mv Saadallah, Yaakoub
Setifi, Zouaoui
Ferjani, Hela
Glidewell, Christopher
Jelsch, Christian
Setifi, Fatima
Gil, Diego Mauricio
Echeverria, Jorge
Reedijk, Jan
author Saadallah, Yaakoub
author_facet Saadallah, Yaakoub
Setifi, Zouaoui
Ferjani, Hela
Glidewell, Christopher
Jelsch, Christian
Setifi, Fatima
Gil, Diego Mauricio
Echeverria, Jorge
Reedijk, Jan
author_role author
author2 Setifi, Zouaoui
Ferjani, Hela
Glidewell, Christopher
Jelsch, Christian
Setifi, Fatima
Gil, Diego Mauricio
Echeverria, Jorge
Reedijk, Jan
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv PHENDIONE
DICYANAMIDE
SUPRAMOLECULAR ASSEMBLY
HIRSHFELD SURFACE ANALYSIS
topic PHENDIONE
DICYANAMIDE
SUPRAMOLECULAR ASSEMBLY
HIRSHFELD SURFACE ANALYSIS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The synthesis and structural details of a mixed-ligand Cu(II) coordination compound, specifically catena-poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] 1, are reported. The title compound was synthesized utilizing a solvothermal method by employing dicyanamide, 1,10-phenanthroline-5,6-dione (phendione) and copper(II) sulfate pentahydrate (CuSO4•5H2O) as the starting materials. The title compound was characterized by standard analytical and spectroscopic methods. The 3D structure was determined by single-crystal X-ray diffraction. Examination of the supramolecular interaction patterns indicates that the stability of the ladder structure is achieved by the bridging dca anions and the presence of weak hydrogen-bonding contacts, specifically C-H···O and C-H···N bonds, as well as C-O/N···π interactions. These interactions together contribute to the formation of a ladder-type infinite chain structure. The generated structure has been theoretically investigated with Hirshfeld surface analysis, QTAIM and NCI analysis to reveal the interaction energies and bonds present inside and between molecules. The non-covalent interactions present in the crystal structure were further investigated theoretically, with particular attention to the cooperative C ≡ N···π(py) and N···π(hole) interactions involving the dicyanamide ligand and nitrile moieties in the compound. The solid-state stability of compound 1 appears to be strongly influenced by the cooperative effect of H-bonding interactions as well as the C ≡ N···π(py) and N···π(hole) contacts, as confirmed by theoretical calculations.
Fil: Saadallah, Yaakoub. Université Ferhat Abbas Sétif 1; Argelia
Fil: Setifi, Zouaoui. Université Ferhat Abbas Sétif 1; Argelia. Université 20 Août 1955- Skikda; Argelia
Fil: Ferjani, Hela. Imam Mohammad Ibn Saud Islamic University; Arabia Saudita
Fil: Glidewell, Christopher. University of St. Andrews; Reino Unido
Fil: Jelsch, Christian. Université de Lorraine; Francia
Fil: Setifi, Fatima. Université Ferhat Abbas Sétif 1; Argelia
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: Echeverria, Jorge. Universidad de Zaragoza; España
Fil: Reedijk, Jan. Leiden University; Países Bajos
description The synthesis and structural details of a mixed-ligand Cu(II) coordination compound, specifically catena-poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] 1, are reported. The title compound was synthesized utilizing a solvothermal method by employing dicyanamide, 1,10-phenanthroline-5,6-dione (phendione) and copper(II) sulfate pentahydrate (CuSO4•5H2O) as the starting materials. The title compound was characterized by standard analytical and spectroscopic methods. The 3D structure was determined by single-crystal X-ray diffraction. Examination of the supramolecular interaction patterns indicates that the stability of the ladder structure is achieved by the bridging dca anions and the presence of weak hydrogen-bonding contacts, specifically C-H···O and C-H···N bonds, as well as C-O/N···π interactions. These interactions together contribute to the formation of a ladder-type infinite chain structure. The generated structure has been theoretically investigated with Hirshfeld surface analysis, QTAIM and NCI analysis to reveal the interaction energies and bonds present inside and between molecules. The non-covalent interactions present in the crystal structure were further investigated theoretically, with particular attention to the cooperative C ≡ N···π(py) and N···π(hole) interactions involving the dicyanamide ligand and nitrile moieties in the compound. The solid-state stability of compound 1 appears to be strongly influenced by the cooperative effect of H-bonding interactions as well as the C ≡ N···π(py) and N···π(hole) contacts, as confirmed by theoretical calculations.
publishDate 2024
dc.date.none.fl_str_mv 2024-09
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/11336/262785
Saadallah, Yaakoub; Setifi, Zouaoui; Ferjani, Hela; Glidewell, Christopher; Jelsch, Christian; et al.; The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain; Springer/Plenum Publishers; Journal Of Chemical Crystallography; 55; 1; 9-2024; 10-21
1074-1542
CONICET Digital
CONICET
url http://hdl.handle.net/11336/262785
identifier_str_mv Saadallah, Yaakoub; Setifi, Zouaoui; Ferjani, Hela; Glidewell, Christopher; Jelsch, Christian; et al.; The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain; Springer/Plenum Publishers; Journal Of Chemical Crystallography; 55; 1; 9-2024; 10-21
1074-1542
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://link.springer.com/10.1007/s10870-024-01028-z
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10870-024-01028-z
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 Springer/Plenum Publishers
publisher.none.fl_str_mv Springer/Plenum Publishers
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 13.070432

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