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Sterik Olarak Kalabalık Olan Schiff Baz Ligandlı Oxovanadyum(IV) Kompleksleri Üzerine Teorik Çalışmalar

Theoretical Studies on Oxovanadium(IV) Complexes with Sterically Crowded Schiff Base Ligands

Journal Name:

  • Cumhuriyet Üniversitesi Fen Fakültesi Fen Bilimleri Dergisi

Publication Year:

  • 2017

Key Words:

Keywords (Original Language):

Author NameUniversity of AuthorFaculty of Author
Abstract (2. Language): 
Electronic structures of five oxovanadium(IV) complexes with sterically crowded Schiff base ligands are optimized by using density functional theory (DFT/B3LYP) method with LANL2DZ basis set. The studied complexes are [N,N'-ethylenebis(o-(tert-butyl-p-methylsalicylaldiminato)] oxovanadium (IV) (1), [N,N'-propanediylbis(o-(tert-butyl-pmethylsalicylaldiminato)] oxovanadium (IV) (2), bis(N-methylsalicylaldiminato) oxovanadium (IV) (3), bis (N-isopropylo- methylsalicylaldiminato) oxovanadium (IV) (4) and bis(N-methyl-o-(tert-butyl-p-methylsalicylaldiminato) oxovanadium (IV) (5). The structural parameters and stretching frequencies were obtained for five oxovanadium(IV) complexes. The calculated structural parameters show that the vanadium(IV) center is distorted square pyramidal (dsp) for complexes (1), (2) and distorted trigonal bipyramidal (dtbp) for complexes (3), (4) and (5). The excitation energies of complexes were obtained by using time-dependent density functional theory (TD-DFT/B3LYP) method with LANL2DZ basis set in dichloromethane solvent. The calculated excitation energies are in a good agreement with experimental datum for oxovanadium(IV) complexes. Frontier orbital energies (ELUMO and EHOMO), global hardness (), softness (σ) and LUMOHOMO energy gap (E) were calculated to predict the antidiabetic effects of complexes. According to these quantum chemical parameters, antidiabetic effect ranking of the complexes were predicted as (1) > (2) > (5) > (3) > (4).
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Abstract (Original Language): 
Sterik olarak kalabalık olan Schiff baz ligandlı 5 oxovanadyum(IV) kompleksinin elektronik yapısı LANL2DZ temel setli yoğunluk fonsiyonel teori (DFT/B3LYP) kullanılarak optimize edildi. Çalışılan kompleksler [N,N'-etilenbis(o-(ter-butilp- metilsalisilaldiminato)] oxovanadyum(IV) (1), [N,N'-propanedilbis(o-(ter-butil-p-metilsalisilaldiminato)] oxovanadyum(IV) (2), bis(N- metilsalisilaldiminato) oxovanadyum(IV) (3), bis(N-isopropil-o- metilsalisilaldiminato) oxovanadyum(IV) (4) ve bis(N-metil-o-(ter-butil-p- metilsalisilaldiminato) oxovanadyum(IV) (5) dir.5 oxovanadyum(IV) kompleksleri için yapısal parametreler ve gerilme frekansları elde edildi. Hesaplanmış yapısal parametreler vanadyum(IV) merkezinin kompleks (1) ve (2) de bozulmuş kare düzlem ve kompleks (3), (4) ve (5) te bozulmuş üçgen bipiramidal olduğunu gösterdi. Komplekslerin uyarılma enerjileri diklorometan çözücüsünde LANL2DZ temel setli zaman-bağımlı yoğunluk fonsiyonel teori kullanılarak elde edildi. Hesaplanan uyarılma enerjileri deneysel veriler ile iyi bir uyum içindedir. Öncü orbital enerjileri (ELUMO ve EHOMO), sertlik (), yumuşaklık (σ) ve LUMO-HOMO enerji boşluğu (E) komplekslerin antidiyabetik etkisinin öngörülmesi için hesaplandı. Bu kuantum kimyasal parametrelere göre komplekslerin antidiyabetik etki sıralaması (1) > (2) > (5) > (3) > (4) olarak öngörüldü.
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