Synthesis, spectroscopic characterizations, single crystal XRD, supramolecular assembly inspection via hirshfeld surface analysis, and DFT study of a hydroxy functionalized schiff base Cu(II) complex

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dc.authoridAshfaq, Muhammad/0000-0001-6663-8777
dc.authoridMunawar, Khurram Shahzad/0000-0001-9055-2519
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.contributor.authorInac, Hasan
dc.contributor.authorAshfaq, Muhammad
dc.contributor.authorDege, Necmi
dc.contributor.authorFeizi-dehnayebi, Mehran
dc.contributor.authorMunawar, Khurram Shahzad
dc.contributor.authorYag, Nermin Kahveci
dc.contributor.authorPoyraz, Cinar Emine
dc.date.accessioned2025-01-21T16:44:49Z
dc.date.available2025-01-21T16:44:49Z
dc.date.issued2024
dc.departmentKırıkkale Üniversitesi
dc.description.abstractThe current work describes the synthesis, characterization, and theoretical investigation of a copper complex with a hydroxy functionalized Schiff base ligand. The complex [Cu(DHBEE)(2)] was characterized by UV-Visible, FT-IR, and mass spectrometry. The crystalline nature of [Cu(DHBEE)(2)] was examined using X-ray diffraction (XRD), revealing that the Cu2+ ion occupies a center of inversion symmetry and adopts a square planar geometry. The supramolecular assembly was stabilized by non-covalent interactions, which were further probed by Hirshfeld surface analysis along with the computation of energy of interaction between the molecular pairs and energy frameworks. Void analysis was carried out to check whether large cavities were present in the crystal or not. Density functional theory utilizing the B3LYP/LANL2DZ/6-311 G (d) level of theory indicates that the calculated bond lengths and bond angles of [Cu(DHBEE)(2)] support X-ray data. The O4 and O4(i) atoms are the sites for electrophilic attack due to the obtained results from the MEP map, Mulliken atomic charge, and Fukui function. Furthermore, HOMO-LUMO analysis verifies the enhanced chemical reactivity of the complex as compared to the ligand. The value of the energy gap for complex and ligand displays that the order of charge transfer rises as follows: [Cu(DHBEE)(2)] > (DHBEE).
dc.description.sponsorshipOndokuz Mayis University Research Found
dc.description.sponsorshipThe authors thank Ondokuz Mayis University Research Found for financial support.
dc.identifier.doi10.1016/j.molstruc.2023.136751
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85173815640
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.136751
dc.identifier.urihttps://hdl.handle.net/20.500.12587/25522
dc.identifier.volume1295
dc.identifier.wosWOS:001107033300001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241229
dc.subjectHydroxy functionalized schiff base; XRD; Hirshfeld surface analysis; Non-covalent interactions; DFT; MEP; HOMO-LUMO
dc.titleSynthesis, spectroscopic characterizations, single crystal XRD, supramolecular assembly inspection via hirshfeld surface analysis, and DFT study of a hydroxy functionalized schiff base Cu(II) complex
dc.typeArticle

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