A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations

Autores
Di Santo, Alejandro; Pérez, Hiram; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Frontera, Antonio; Gil, Diego M.
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The crystal structure of [Co(H₂O)₆][Co(SMX)₃]₂ complex (SMX = sulfamethoxazole), hereafter CoSMXW, has been solved by X-ray diffraction methods. The complex CoSMXW was characterized by Infrared (IR), Raman, and UV-Vis spectroscopies. A comparison with the analogous Mn(II) complex, [Mn(H₂O)₆][Mn(SMX)₃]₂ (CSD refcode AJIFUW), indicates 3D isostructurality and packing similarity, as evident from X-ray diffraction and geometric descriptors such as dissimilarity index (X = 2.0 from XPac) and packing similarity (PSab = 0.3070 from CrystalCMP), respectively. This represents the first case of isostructurality observed among eleven metal complexes of sulfamethoxazole reported in the literature. A study of non-covalent interactions shows presence of structural motifs involving N-H…O and N-H…S (Motif I), N-H…O (Motif II), O-H…O and O-H…N (Motif III) H-bonds, as well as C-H…π contacts (Motif IV) for [Co(H₂O)₆][Co(SMX)₃]₂ and AJIFUW. Energy analysis using CrystalExplorer indicates that the strongest dimer involves Motifs I and II with total energy of -70.3 kcal/mol for CoSMXW, which is only 2.1 kcal/mol longer than that for AJIFUW. Hirshfeld surface (HS) analysis reveals meaningless effect of metal replacement on the intermolecular contacts, confirming the energetic results. The volume of the crystal voids and the percentage of free space were calculated as 862.35 ų and 11.8 % for CoSMXW, and 911.42 ų and 12.2 % for AJIFUW. 3D topology and hierarchy of interactions were analyzed with energy framework diagrams. Further, structural motifs, HS, crystal voids and intermolecular energies for the SMX free ligand (CSD refcode SLFNMB08) were also studied. Finally, the present study was complemented with DFT calculations to evaluate the strength and nature of the non-covalent interactions by using the quantum theory of atoms in molecules (QTAIM) and NCIplots computational tools. In addition, we have used the potential energy density predictor obtained from QTAIM analysis to investigate the relative contribution of each interaction to the formation of the assemblies.
Instituto de Física La Plata
Materia
Química
Isostructurality
Intermolecular energies
Crystal voids
Hirshfeld surfaces
QTAIM
Non-covalent interactions
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/181578

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oai_identifier_str oai:sedici.unlp.edu.ar:10915/181578
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculationsDi Santo, AlejandroPérez, HiramEcheverría, Gustavo AlbertoPiro, Oscar EnriqueFrontera, AntonioGil, Diego M.QuímicaIsostructuralityIntermolecular energiesCrystal voidsHirshfeld surfacesQTAIMNon-covalent interactionsThe crystal structure of [Co(H₂O)₆][Co(SMX)₃]₂ complex (SMX = sulfamethoxazole), hereafter CoSMXW, has been solved by X-ray diffraction methods. The complex CoSMXW was characterized by Infrared (IR), Raman, and UV-Vis spectroscopies. A comparison with the analogous Mn(II) complex, [Mn(H₂O)₆][Mn(SMX)₃]₂ (CSD refcode AJIFUW), indicates 3D isostructurality and packing similarity, as evident from X-ray diffraction and geometric descriptors such as dissimilarity index (X = 2.0 from XPac) and packing similarity (PSab = 0.3070 from CrystalCMP), respectively. This represents the first case of isostructurality observed among eleven metal complexes of sulfamethoxazole reported in the literature. A study of non-covalent interactions shows presence of structural motifs involving N-H…O and N-H…S (Motif I), N-H…O (Motif II), O-H…O and O-H…N (Motif III) H-bonds, as well as C-H…π contacts (Motif IV) for [Co(H₂O)₆][Co(SMX)₃]₂ and AJIFUW. Energy analysis using CrystalExplorer indicates that the strongest dimer involves Motifs I and II with total energy of -70.3 kcal/mol for CoSMXW, which is only 2.1 kcal/mol longer than that for AJIFUW. Hirshfeld surface (HS) analysis reveals meaningless effect of metal replacement on the intermolecular contacts, confirming the energetic results. The volume of the crystal voids and the percentage of free space were calculated as 862.35 ų and 11.8 % for CoSMXW, and 911.42 ų and 12.2 % for AJIFUW. 3D topology and hierarchy of interactions were analyzed with energy framework diagrams. Further, structural motifs, HS, crystal voids and intermolecular energies for the SMX free ligand (CSD refcode SLFNMB08) were also studied. Finally, the present study was complemented with DFT calculations to evaluate the strength and nature of the non-covalent interactions by using the quantum theory of atoms in molecules (QTAIM) and NCIplots computational tools. In addition, we have used the potential energy density predictor obtained from QTAIM analysis to investigate the relative contribution of each interaction to the formation of the assemblies.Instituto de Física La Plata2025-02info: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/10915/181578enginfo:eu-repo/semantics/altIdentifier/issn/1872-8014info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2024.139800info: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:UNLP2025-09-29T11:49:33Zoai:sedici.unlp.edu.ar:10915/181578Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:49:34.062SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
title A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
spellingShingle A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
Di Santo, Alejandro
Química
Isostructurality
Intermolecular energies
Crystal voids
Hirshfeld surfaces
QTAIM
Non-covalent interactions
title_short A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
title_full A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
title_fullStr A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
title_full_unstemmed A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
title_sort A novel Co(II) complex with sulfamethoxazole ligand: isostructuralism, non-covalent interactions, Hirshfeld surfaces, crystal voids and energy calculations
dc.creator.none.fl_str_mv Di Santo, Alejandro
Pérez, Hiram
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Frontera, Antonio
Gil, Diego M.
author Di Santo, Alejandro
author_facet Di Santo, Alejandro
Pérez, Hiram
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Frontera, Antonio
Gil, Diego M.
author_role author
author2 Pérez, Hiram
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Frontera, Antonio
Gil, Diego M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Química
Isostructurality
Intermolecular energies
Crystal voids
Hirshfeld surfaces
QTAIM
Non-covalent interactions
topic Química
Isostructurality
Intermolecular energies
Crystal voids
Hirshfeld surfaces
QTAIM
Non-covalent interactions
dc.description.none.fl_txt_mv The crystal structure of [Co(H₂O)₆][Co(SMX)₃]₂ complex (SMX = sulfamethoxazole), hereafter CoSMXW, has been solved by X-ray diffraction methods. The complex CoSMXW was characterized by Infrared (IR), Raman, and UV-Vis spectroscopies. A comparison with the analogous Mn(II) complex, [Mn(H₂O)₆][Mn(SMX)₃]₂ (CSD refcode AJIFUW), indicates 3D isostructurality and packing similarity, as evident from X-ray diffraction and geometric descriptors such as dissimilarity index (X = 2.0 from XPac) and packing similarity (PSab = 0.3070 from CrystalCMP), respectively. This represents the first case of isostructurality observed among eleven metal complexes of sulfamethoxazole reported in the literature. A study of non-covalent interactions shows presence of structural motifs involving N-H…O and N-H…S (Motif I), N-H…O (Motif II), O-H…O and O-H…N (Motif III) H-bonds, as well as C-H…π contacts (Motif IV) for [Co(H₂O)₆][Co(SMX)₃]₂ and AJIFUW. Energy analysis using CrystalExplorer indicates that the strongest dimer involves Motifs I and II with total energy of -70.3 kcal/mol for CoSMXW, which is only 2.1 kcal/mol longer than that for AJIFUW. Hirshfeld surface (HS) analysis reveals meaningless effect of metal replacement on the intermolecular contacts, confirming the energetic results. The volume of the crystal voids and the percentage of free space were calculated as 862.35 ų and 11.8 % for CoSMXW, and 911.42 ų and 12.2 % for AJIFUW. 3D topology and hierarchy of interactions were analyzed with energy framework diagrams. Further, structural motifs, HS, crystal voids and intermolecular energies for the SMX free ligand (CSD refcode SLFNMB08) were also studied. Finally, the present study was complemented with DFT calculations to evaluate the strength and nature of the non-covalent interactions by using the quantum theory of atoms in molecules (QTAIM) and NCIplots computational tools. In addition, we have used the potential energy density predictor obtained from QTAIM analysis to investigate the relative contribution of each interaction to the formation of the assemblies.
Instituto de Física La Plata
description The crystal structure of [Co(H₂O)₆][Co(SMX)₃]₂ complex (SMX = sulfamethoxazole), hereafter CoSMXW, has been solved by X-ray diffraction methods. The complex CoSMXW was characterized by Infrared (IR), Raman, and UV-Vis spectroscopies. A comparison with the analogous Mn(II) complex, [Mn(H₂O)₆][Mn(SMX)₃]₂ (CSD refcode AJIFUW), indicates 3D isostructurality and packing similarity, as evident from X-ray diffraction and geometric descriptors such as dissimilarity index (X = 2.0 from XPac) and packing similarity (PSab = 0.3070 from CrystalCMP), respectively. This represents the first case of isostructurality observed among eleven metal complexes of sulfamethoxazole reported in the literature. A study of non-covalent interactions shows presence of structural motifs involving N-H…O and N-H…S (Motif I), N-H…O (Motif II), O-H…O and O-H…N (Motif III) H-bonds, as well as C-H…π contacts (Motif IV) for [Co(H₂O)₆][Co(SMX)₃]₂ and AJIFUW. Energy analysis using CrystalExplorer indicates that the strongest dimer involves Motifs I and II with total energy of -70.3 kcal/mol for CoSMXW, which is only 2.1 kcal/mol longer than that for AJIFUW. Hirshfeld surface (HS) analysis reveals meaningless effect of metal replacement on the intermolecular contacts, confirming the energetic results. The volume of the crystal voids and the percentage of free space were calculated as 862.35 ų and 11.8 % for CoSMXW, and 911.42 ų and 12.2 % for AJIFUW. 3D topology and hierarchy of interactions were analyzed with energy framework diagrams. Further, structural motifs, HS, crystal voids and intermolecular energies for the SMX free ligand (CSD refcode SLFNMB08) were also studied. Finally, the present study was complemented with DFT calculations to evaluate the strength and nature of the non-covalent interactions by using the quantum theory of atoms in molecules (QTAIM) and NCIplots computational tools. In addition, we have used the potential energy density predictor obtained from QTAIM analysis to investigate the relative contribution of each interaction to the formation of the assemblies.
publishDate 2025
dc.date.none.fl_str_mv 2025-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
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url http://sedici.unlp.edu.ar/handle/10915/181578
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dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1872-8014
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2024.139800
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
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