X-ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex

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dc.authoridMacit, Mustafa/0000-0002-5672-5161
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorUzun, Serap
dc.contributor.authorMacit, Mustafa
dc.contributor.authorDege, Necmi
dc.date.accessioned2025-03-23T19:39:26Z
dc.date.available2025-03-23T19:39:26Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractCu(II) complex of (BINO)Cu, (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol, has been synthesized and characterized by FT-IR, UV-Vis and X-ray diffraction techniques. The (BINO)Cu complex crystallizes in the triclinic space group P-1 with a = 14.0545 (5) angstrom, b = 18.5744 (8) angstrom, c = 20.0541 (7) angstrom, alpha = 93.317 (3)degrees, beta = 109.053 (3)degrees, gamma = 95.229 (3)degrees, Z = 4 and Z' = 2, the asymmetric unit contains 2 molecules. X-ray diffraction technique results showed that title complex is in a distorted square environment with tau=0.0436. Also, Hirshfeld surface (HS) analysis is carried out to understand the molecular interactions (fingerprint plots) and molecular surface contours. The close contacts of H center dot center dot center dot H/H center dot center dot center dot H (61.9%) and Cl center dot center dot center dot H/H center dot center dot center dot Cl (15.8%) shows a largest portion of total HS. Optimization of the title molecule was studied using B3LYP and M05-2X functionals in DFT method at the LANL2DZ basis set. Theoretical calculations is a good way for obtaining detailed information about local and global chemical activity, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. According to local chemical activity results (MEP, Fukui function and net charge analyses), the optimized structure shows more electrophilic nature than nucleophilic one. Optimized structure is a soft molecule (eta=1.689 eV for spin alpha and eta = 1.131eV for spin beta and s = 0.296 eV(-1) for spin alpha and s = 0.442 eV(-1) for spin (3) so it shows very high chemical reactivity, low kinetic stability and displays higher intramolecular charge transfer. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (HBO). (C) 2020 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2020.127874
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85079348093
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.127874
dc.identifier.urihttps://hdl.handle.net/11486/6357
dc.identifier.volume1208
dc.identifier.wosWOS:000519189500031
dc.identifier.wosqualityQ2
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_WOS_20250323
dc.subjectCu(II) complex
dc.subjectX-ray diffraction
dc.subjectDFT
dc.subjectLocal and global chemical activity
dc.titleX-ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex
dc.typeArticle

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