Pelin Koparir

Council of Forensic Medicine (ATK), İstanbul, Istanbul, Turkey

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Publications (10)13.98 Total impact

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    ABSTRACT: This work presents the characterization of 4‐benzyl‐3‐(2‐ hydroxyphenyl)‐1H‐1,2,4‐triazole‐5(4H)‐thione (III) by quantum chemical calculations and spectral techniques. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1 H and 13 C NMR chemical shift values of III in the ground state have been calculated using the density functional method (B3LYP) with the 6−31G(d,p) basis set. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by using B3LYP/6‒31G(d,p) method with respect to the selected torsion angle, which was varied from –180° to +180° in steps of 10°. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of III were carried out at the * Corresponding author. E‐mail address: mkoparir@hotmail.com (M.Koparir). M. Koparir et al. / Commun. Comput. Chem., 1 (2013), pp. 244‐268 245 B3LYP/6−31G(d,p) level of theory. The title compound was screened for antibacterial, antifungal and antioxidant activities. AMS subject classifications: 81–08, 97M60
    Full-text · Article · Aug 2013
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    ABSTRACT: A novel series of compounds were synthesized by cyclic condensation reaction of substituted isothiocyanate (2a-c) with 2-thiophenecarboxylic acid hydrazide (1) in the presence of ethyl alcohol, to obtain intermediate thiosemicarbazides (3a-c), which were further treated with sodium hydroxide in the presence of ethanol to obtain triazole derivatives (4a-c). The latter were refluxed with substituted secondary amines and formaldehyde for 6-10 h to afford Mannich bases (5a-k). The synthesized compounds were characterized on the basis of their spectral (IR, (13)C and (1)H NMR) data and evaluated for biological activities. Some of the compounds were found to exhibit significant antimicrobial and antioxidant activity.
    Full-text · Article · Mar 2013 · European Journal of Medicinal Chemistry
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    Metin Koparir · Cahit Orek · Pelin Koparir · Kamiran Sarac
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    ABSTRACT: This work presents the characterization of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione (III) by quantum chemical calculations and spectral techniques. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of III in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by DFT calculations with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. The energetic behavior of III in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model (PCM). The predicted nonlinear optical properties of III are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of III were carried out at the B3LYP/6-31G(d) level of theory. The title compound was screened for antibacterial, antifungal and antioxidant activities.
    Full-text · Article · Jan 2013 · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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    Cahit Orek · Pelin Koparir · Metin Koparir
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    ABSTRACT: The triazol compound N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-ylsulfanyl]-acetamide dihydrate has been synthesized and characterized by (1)H NMR, (13)C NMR, IR, and X-ray single-crystal determination. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of III in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The energetic behavior of III in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model (PCM). The predicted nonlinear optical properties of III are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials, frontier molecular orbitals and thermodynamic properties of III were carried out at the B3LYP/6-31G(d) level of theory. The title compound was screened for antibacterial, antifungal and antioxidant activities.
    Full-text · Article · Aug 2012 · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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    ABSTRACT: The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-31G(d) basis sets, and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters and the theoretical vibrational frequencies, and (1)H and (13)C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) and (DFT/B3LYP) calculations with respect to selected degree of torsional freedom, which was varied from -180° to +180° in steps of 10°. The energetic behavior of the title compound in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model (PCM). The results obtained with these methods reveal that the PCM method provided more stable structure than Onsager's method. The title compound has been tested in vitro for biological effects.
    Full-text · Article · Jul 2012 · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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    P. Koparir · M. Karaarslan · C. Orek · M. Koparir
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    ABSTRACT: (1R,2R)-1,2-bis[5-(arylideneamino)-1,3,4-thiadiazol-2-yl]ethane-1,2-diol (2a–d) were synthesized by using appropriate aldehydes and (1R,2R)-1,2-bis(5-amino-1,3,4-thiadiazol-2-yl)ethane-1,2-diol (1) as a starting compound. Then, the phosphinic acid component (3a–d) were obtained from (2a–d) and hypophosporus acid. In addition, the structures of the novel chiral compounds (2a–d) and (3a–d) were confirmed by elemental analyses, IR, H-NMR, C-NMR, and P-NMR spectra. H NMR and C NMR spectra for 1, 2a, and 3a (Figures S1–S6) are available online in the Supplemental Materials.
    Full-text · Article · Jul 2012 · Phosphorus Sulfur and Silicon and the Related Elements
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    ABSTRACT: A series of 5-(pyridin-4-yl)-3-thioacetamide-1,2,4-triazoles (4a-o), was synthesized, characterized and evaluated for screening antibacterial and antifungal activities on microorganisms, respectively on five bacteria and and candida tropicalis. The structures of original compounds were confirmed by analytical and spectroscopic (FT-IR, 1H NMR and 13C NMR) methods and elemental analysis. Both the antibacterial and antifungal activities and MIC values of compounds were reported. Among the tested compounds, the most effective compound providing a MIC values of 64 μg mL-1 are 4a,b aganist B. subtilis and S. typhimurium and 4o against E. coli only.
    Full-text · Article · May 2012
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    ABSTRACT: The title molecule, 4-allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione (C(10)H(10)N(4)S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P2(1)/c, a=8.006(5)Å, b=15.363(5)Å, c=8.936(5)Å, β=104.441(5)° and V=1064.4(10)Å(3), F(000)=456, D(x)=1.362 g/cm(3). In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) (1)H and (13)C chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) and (DFT/B3LYP) calculations with respect to selected degree of torsional freedom, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and several thermodynamic properties were performed by the HF and DFT methods.
    Full-text · Article · Feb 2012 · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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    Pelin Koparir · Muhsin Karaarslan · Cahit Orek · Metin Koparir
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    ABSTRACT: The compounds {[4-(3-methyl-3-aryl(mesityl-phenyl-tetralino)cyclobutyl)-1,3-thiazol-2-yl]amino}(aryl)methyl-phosphinic acids 2a–l were prepared by condensation of 2-amino-4-(3-aryl(mesityl-phenyl-tetralino)-3-methylcyclobutyl) thiazoles 1a–c with various aromatic aldehydes and hypophosphorous acid through a one-pot reaction. The characterizations of these compounds were obtained by elemental analyses, infrared (IR) spectra, and 1H, 13C, and 31P NMR (nuclear magnetic resonance) techniques. The synthesized compounds were tested in vitro against one Gram-positive and two Gram-negative bacterial strains, one mycobacterial strain, and a fungus Candida albicans. Compound 2f showed significant activity against Staphylococcus aureus, whereas the others had no remarkable activity on this strain. Compound 2g was found to be more active than the others against Mycobacterium fortuitum at an MIC (minimum inhibitory concentration) value of 32 μg/mL. The antibacterial and antifungal activities of 2a–l were also compared with various standard drugs.[Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements for the following free supplemental resource: Biological Activities. Table S1. Figures S1–S6.]GRAPHICAL ABSTRACT
    Full-text · Article · Dec 2011 · Phosphorus Sulfur and Silicon and the Related Elements
  • M. Koparir · P. Koparir · A. Cansiz · M.M. Temuz
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    ABSTRACT: In this study, first 4-amino-5-(pyridine-4yl)-4H-1,2,4-triazole-3- thione (1) and 4-amino-5-(2-hydroxyphenyl)-4H-1,2,4-triazole-3-thione (2) were synthesized. In the second step (1) and (2) compounds undergo reaction with aryl isothiocyanates in dry C6H6 to give corresponding N-substituted thiourea derivatives (3a-d and 4a-d). In addition, in the another reaction (1) and (2) compounds were reacted with some aromatic aldehyde in anhydrous ethanol to give corresponding arylidenamino compounds (5a-d and 6a-d). In the third step, aminomethylation derivatives (7a-d and 8a-d) were obtained by the Mannich reactions of arylidenamino compounds (5a-d and 6a-d), with formaldehyde/ morpholine in ethanol. The structures of all the synthesized compounds were confirmed by elemental analyses, FT-IR, 1H and 13C NMR spectra.
    No preview · Article · Jan 2010