Yazar "Alpaslan, Gokhan" seçeneğine göre listele

Listeleniyor 1 - 5 / 5
  • [ X ]
    Öğe
    DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-[(pyridin-2-ylimino)-methyl]phenol
    (Serbian Chemical Soc, 2018) Yildirim, Nuray; Demir, Neslihan; Alpaslan, Gokhan; Boyacioglu, Bahadir; Yıldız, Mustafa; Unver, Huseyin
    (E)-4-Chloro-2-[(pyridin-2-ylimino)methyl]phenol was synthesized in the reaction of 2-aminopyridine with 5-chlorosalicylaldehyde. The structure of compound was investigated by FTIR, UV-Vis, 1H-NMR, C-13-NMR and X-ray data. In addition, characterization of the compound was realized using theoretical quantum mechanical calculations and experimental spectroscopic methods. The molecular structure of the compound was confirmed using X-ray single-crystal data, NMR, FTIR and UV-Vis, which were in good agreement with the structure predicted by the theoretical calculations using the density functional theory (DFT). Moreover, the antimicrobial activity of the compound was investigated against some bacteria and yeast cultures by the broth microdilution test. UV-Vis spectroscopy studies of the interactions between the Schiff base and calf thymus DNA (CT-DNA) showed that the compound interacts with CT-DNA via electrostatic binding. The colorimetric response of the compound receptors was investigated before and after the addition of an equivalent amount of each anion to evaluate anion recognition properties.
  • [ X ]
    Öğe
    Molecular structure, spectroscopic properties and quantum chemical calculations of a novel 2,2?-Dicarboxy-4,4?-(propane-2,2-di-yl)diphenol
    (Elsevier, 2014) Aydin, Fatma; Alpaslan, Gokhan; Unver, Hiiseyin
    The synthesis, spectroscopic (IR, H-1 and C-13 NMR chemical shifts) investigations of 2,2'-Dicarboxy-4,4'-(propane-2,2-di-yl)diphenol molecule have been confirmed. Molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the compound in the ground state have been calculated using the density functional method (OFT) with 6-311G++(d,p) basis set. The calculated values are in good agreement with the experimental values. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the 6-311G++(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the compound decreases with increasing polarity of the solvent. Besides, molecular electrostatic potential (MEP), non-linear optical (NLO) properties of the compound have been investigated by using theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Synthesis, characterization, biological activity and theoretical studies of a 2-amino-6-methoxybenzothiazole-based fluorescent Schiff base
    (Elsevier, 2019) Alpaslan, Gokhan; Boyacioglu, Bahadir; Demir, Neslihan; Tumer, Yasemin; Yapar, Gonul; Yildirim, Nuray; Yıldız, Mustafa
    A new Schiff base, (E)-3,5-dimethoxy-2-((6-methoxybenzo[d]thiazol-2-ylimino)methyl)- phenol, was prepared from the reaction of 2-amino-6-methoxybenzothiazole and 2-hydroxy-4,6-dimethoxybenzaldehyde and characterized with elemental analysis, FTIR, UV-VIS, NMR and single crystal X-ray diffraction techniques. Frontier molecular orbitals, molecular electrostatic potential, and chemical reactivity descriptors of the synthesized compound were studied using molecular modeling methods. The antibacterial and antifungal activities of the Schiff base were studied for its minimum inhibitory concentration. The compound showed a higher effect on yeast than against bacteria. The interactions of the compound with DNA were studied with the ultraviolet-visible (UV-VIS) spectra and gel electrophoresis method. The experimental results indicated that the 2-amino-6-methoxybenzothiazole-based Schiff base could bind to DNA via an intercalative mode and showed that it cleaved DNA without the need for external agents. Additionally, the Schiff base showed colorimetric sensor properties for fluoride and cyanide anions in dimethyl sulfoxide.
  • [ X ]
    Öğe
    Synthesis, characterization, theoretical calculations, DNA binding and colorimetric anion sensing applications of 1-[(E)-[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl]naphthalen-2-ol
    (Elsevier Science Sa, 2015) Barare, Belygona; Yıldız, Mustafa; Alpaslan, Gokhan; Dilek, Nefise; Unver, Fluseyin; Tadesse, Solomon; Aslan, Kadir
    We report the synthesis of a Schiff base 1-(E)-[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl] naphthalen-2-ol from the reaction of 2-hydroxy-1-naphtaldehyde with 2-amino-6-methoxybenzothiazole. The molecular structure of the title compound was experimentally determined using X-ray single-crystal data and was compared to the structure predicted by theoretical calculations using density functional theory (DFT). In addition, nonlinear optical (NLO) effects of the title compound was predicted using DFT. The colorimetric response of the title compound in DMSO to the addition of equivalent amount of anions (F-, CN-, H2PO4-, OH-, Br-, I-, SCN-, ClO4-, HSO4- N-3(-) and AcO-) was investigated. In this regard, while the addition of F-, CN-, H2PO4-, OH-, and AcO- anions into the solution containing the title compound resulted in a significant color change, the addition of Br-, I-, SCN-, ClO4-, HSO4- and N-3(-) anions resulted in no color change. The most discernable color change in the title compound was caused by CN-, which demonstrated that the title compound can be used to selectively detect CN-. The order of anion-binding power of the title compound was determined to be OH- > CN- > F- similar to AcO- > H2PO4-. The interactions between the receptor and anions were investigated using H-1 NMR titration method. Theoretical and UV-VIS spectroscopy studies of the interactions between the title compound and calf thymus DNA (CT-DNA) showed that the title compound interacts with CT-DNA via intercalative binding. (C) 2015 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Synthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol
    (Elsevier, 2015) Zeyrek, Celal Tugrul; Alpaslan, Gokhan; Alyar, Hamit; Yıldız, Mustafa; Dilek, Nefise; Unver, Huseyin
    Synthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of a new Schiff base E-2-ethoxy-4-[(4-ethoxyphenylimino)methyllphenol C17H19NO3 have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree Fock (HF) and density functional theory (DFT), B3LYP and B1B95 functional with the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (HBO), nonlinear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT calculations. The electronic properties of the title compound in solvent media were also examined using the DFT calculations. The potential energy surface (PES) scans about important torsion angles are performed by using B3LYP/6-311++G (d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFf calculations) of the title compound have been compared. The predicted NLO properties of the compound which calculated by the B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets are greater than ones urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. (C) 2015 Elsevier B.V. All rights reserved.