Synthesis and DFT studies of structural and some spectral parameters of nickel(II) complex with 2-(2-hydroxybenzoyl)-N-(1-adamantyl) hydrazine carbothioamide

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dc.authoridTekin, Suat/0000-0002-2757-1802
dc.authoridŞekerci, Memet/0000-0002-7730-645X
dc.authoridSandal, Suleyman/0000-0002-8916-3329;
dc.authorwosidSekerci, Memet/W-7894-2018
dc.authorwosidTekin, Suat/IZD-9868-2023
dc.authorwosidTekin, Suat/KEI-2266-2024
dc.authorwosidŞekerci, Memet/AAB-6027-2022
dc.authorwosidSandal, Suleyman/AAA-6388-2021
dc.authorwosidTekin, Suat/AAG-1440-2021
dc.contributor.authorGenc, Zuhal Karagoz
dc.contributor.authorTekin, Suat
dc.contributor.authorSandal, Suleyman
dc.contributor.authorSekerci, Memet
dc.contributor.authorGenc, Murat
dc.date.accessioned2024-08-04T20:40:19Z
dc.date.available2024-08-04T20:40:19Z
dc.date.issued2015
dc.departmentİnönü Üniversitesien_US
dc.description.abstractAn efficient synthesis of the novel 2-(2-hydroxybenzoyl)-N-(1-adamantyl) hydrazine carbothioamide and its Ni(II) complex are described. Quantum chemical calculations including molecular geometry and vibrational frequencies were carried out for the structures to explain stability and geometry using both density functional (DFT/B3LYP) with 6-311+G(d,p) and LANL2DZ basis sets. H-1-NMR chemical shifts were also studied using a gauge-including atomic orbital approach (GIAO), and were found to be in good agreement with the experimental values. The Mulliken charges and HOMO-LUMO orbital energies were calculated and analyzed. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. The maximum positive atomic charge was obtained for C11 and the presence of a large negative charge on O (46) and O (45) for the ligand suggested the bonding of the Ni(II) ion with oxygen atoms. The chemical structures of the compounds were established by elemental analysis, FT-IR, H-1-NMR, C-13-NMR, UV-Vis spectra, magnetic moments, and thermal analyses. The electronic spectra and magnetic measurement studies revealed that the structure of complex is octahedral. Additionally, the cytotoxic effects of the obtained ligand and its complex were determined by using PC3 prostate cancer cell cultures. The results indicated that the ligand showed distinctly better activity than the complex.en_US
dc.description.sponsorshipFirat University Research Foundation [FUBAP 1569]; Adiyaman University Research Foundation [FEFAAP/2012-0001]en_US
dc.description.sponsorshipWe are indebted to the Firat University Research Foundation (FUBAP 1569) and Adiyaman University Research Foundation (FEFAAP/2012-0001) for financial support of this work.en_US
dc.identifier.doi10.1007/s11164-014-1545-5
dc.identifier.endpage4488en_US
dc.identifier.issn0922-6168
dc.identifier.issn1568-5675
dc.identifier.issue7en_US
dc.identifier.scopus2-s2.0-84932196349en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage4477en_US
dc.identifier.urihttps://doi.org/10.1007/s11164-014-1545-5
dc.identifier.urihttps://hdl.handle.net/11616/96848
dc.identifier.volume41en_US
dc.identifier.wosWOS:000356608700036en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofResearch on Chemical Intermediatesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectThiosemicarbazideen_US
dc.subjectNickel(II) complexen_US
dc.subjectProstate cancer (PC3)en_US
dc.subjectDFT/B3LYPen_US
dc.titleSynthesis and DFT studies of structural and some spectral parameters of nickel(II) complex with 2-(2-hydroxybenzoyl)-N-(1-adamantyl) hydrazine carbothioamideen_US
dc.typeArticleen_US

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