Erbil Ağar

Ondokuz Mayıs Üniversitesi, Djanik, Samsun, Turkey

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Publications (166)119.72 Total impact

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    ABSTRACT: Crystal structure of the title compound, 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline, C13H12N2O2S, has been synthesized and characterized by FT-IR and UV-Vis spectrum. The compound crystallized in the monoclinic space group P 21/c with a = 11.3578 (4) Å, b = 7.4923 (2) Å, c = 14.9676 (6) Å and β = 99.589 (3)° and Z = 4 in the unit cell. The molecular geometry was also calculated using the Gaussian 03 software and structure was optimized using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set in ground state. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent. The harmonic vibrational frequencies of the title compound were calculated using the same methods with the 6-311++G(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. It was seen that the optimized structure was in excellent agreement with the X-ray crystal structure. The energetic behaviors of the title compound in solvent media were examined using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set applying the polarizable continuum model (PCM). In addition, the molecular orbitals (FMOs) analysis, molecular electrostatic potential (MEP), nonlinear optical and thermodynamic properties of the title compound were performed using the same methods with the 6-311++G(d,p) basis set.
    Full-text · Article · Jan 2016 · Journal of Molecular Structure
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    Dataset: 232036 (1)

    Full-text · Dataset · Dec 2015
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    ABSTRACT: The (E)-2-acethyl-4-(4-bromophenyldiazenyl) phenol compound was synthesized and analysed by elemental analysis, single-crystal X-ray diffraction (XRD), FT-IR and FT-Raman spectroscopies. Furthermore, vibrational spectra of this compound have been assigned by using scaled quantum mechanical force field approximation from density functional method (B3LYP) with 6-31G(d) basis set. A well-agreement has been attained between the calculated and observed spectra. Moreover, NBO analysis indicates there are strong conjugate interactions inside the molecule. Apart from this, the single-crystal structure from X-ray study has showed that this compound has a strong intramolecular O–H … O hydrogen bond and stacking.
    No preview · Article · Oct 2015 · Journal of Molecular Structure
  • Hasan Tanak · Figen Koçak · Erbil Ağar
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    ABSTRACT: (E)-N-[4-bromo-2-(trifluromethoxy)phenyl]-1-(5-nitrothiophen-2-yl)methanimine, an organic Schiff base compound has been synthesised and characterised by FT-IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT)/B3LYP with the 6−311++G(d,p) basis set. The calculated results show that the DFT can well reproduce the crystal structure, and the calculated frequencies show good agreement with experimental values. The TD-DFT calculations were carried out using the B3LYP and CAM-B3LYP functionals with the 6−311++G(d,p) basis set to determine the maximum absorbtion wavelength of the UV-Vis spectra for the title compound. In addition, solvent effects on the excitation energies were computed through the integral equation formalism of the polarisable continuum model (IEF-PCM). The energetic and chemical reactivity behaviours of the title compound in solvent media have been examined using the B3LYP method with the 6−311++G(d,p) basis set by applying the IEF-PCM model. The non-linear optical properties are also addressed theoretically. According to the results, the title compound shows non-zero, the first hyperpolarisability value revealing second-order non-linear optic behaviour. Besides, DFT calculations of the molecular electrostatic potential, natural bond orbital analysis, and thermodynamic properties were also performed at B3LYP/6−311++G(d,p) level of theory.
    No preview · Article · Oct 2015 · Molecular Physics
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    ABSTRACT: The compound N -(1,3-dioxoisoindolin-2yl)benzamide, C 15 H 10 N 2 O 3 , was prepared by the heating of an ethanolic solution of 2-hydroxy-1 H -isoindole-1,3(2 H )-dione and 4-chloroaniline. The product was characterised using a combination of IR spectroscopy, SEM, and single crystal X-ray diffraction techniques. In addition to the experimental analysis, theoretical calculations were used to investigate the crystal structure in order to compare experimental and theoretical values. The X-ray diffraction analysis shows that the compound crystallises in the monoclinic space group P 2 1 / c with the geometric parameters of a = 13.5324 ( 11 ) Å , b = 9.8982 ( 8 ) Å , c = 9.7080 ( 8 ) Å , and β = 95.425 ( 6 ) °. The crystal structure is held together by a network of N-H⋯O hydrogen bonds involving the carboxamide group.
    Full-text · Article · Sep 2015
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    ABSTRACT: The title compound, C11H8N2O3S, is roughly planar; the di­hedral angle between the planes of the thio­phene and benzene rings is 8.38 (10)°. An intra­molecular O—H⋯N hydrogen bond generates an S(5) ring motif. In the crystal, mol­ecules are linked into centrosymmetric dimers by pairs of O—H⋯O hydrogen bonds with an R 2 2(22) graph-set motif. Aromatic π–π stacking inter­actions [centroid–centroid sep­ar­ations = 3.653 (3) and 3.852 (3) Å] link the dimers into a three-dimensional network.
    Preview · Article · Jun 2015
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    ABSTRACT: The title compound, 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene, C12H9O2N2I1S1, was synthesized and characterized by IR, UV-Vis and single-crystal X-ray diffraction technique. The molecular structure was optimized at the B3LYP, B3PW91 and PBEPBE levels of the density functional method (DFT) with the 6-311G+(d,p) basis set. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent. The harmonic vibrational frequencies of the title compound were calculated using the same methods with the 6-311G+(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. The energetic behavior such as the total energy, atomic charges, dipole moment of the title compound in solvent media were examined using the B3LYP, B3PW91 and PBEPBE methods with the 6-311G+(d,p) basis set by applying the Onsager and the polarizable continuum model (PCM). The molecular orbitals (FMOs) analysis, the molecular electrostatic potential map (MEP) and the nonlinear optical properties (NLO) for the title compound were obtained with the same levels of theory. And then thermodynamic properties for the title compound were obtained using the same methods with the 6-311G(d,p) basis set. Copyright © 2015 Elsevier B.V. All rights reserved.
    Full-text · Article · Jan 2015 · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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    ABSTRACT: In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thio­phene rings is 36.72 (8)°. An inter­molecular C—H⋯π inter­action contributes to the stability of the crystal structure.
    Full-text · Dataset · Jul 2014
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    ABSTRACT: The title mol-ecule, C(12)H(10)N(2)O(3)S, is nonplanar with an inter-planar angle of 33.44 (7)° between the benzene and thio-phene rings. In the crystal there exist only weak inter-molecular C-H⋯O inter-actions, π-π inter-actions between the benzene rings [centroid-centroid distance = 3.7465 (14) Å] and X-Y⋯π inter-actions to the thio-phene and benzene rings [N⋯centroid distances = 3.718 (3) and 3.355 (3) Å, respectively]. Inter-molecular C-H⋯O inter-actions link the mol-ecules into chains parallel to the a axis.
    Full-text · Article · Oct 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: In the title Schiff-base type compound, C(18)H(13)N(3)O(5), the central furan ring makes dihedral angles of 12.80 (7) and 51.43 (4)° with the terminal benzene rings. The dihedral angle between the benzene rings is 45.43 (3)°. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to (010). In addition, there are π-π stacking inter-actions within the layer [centroid-centroid distance = 3.584 (1) Å] and between the layers [centroid-centroid distance 3.751 (1) Å].
    Full-text · Article · Sep 2012 · Acta Crystallographica Section E Structure Reports Online
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    Tufan Akbal · Erbil Ağar · Ahmet Erdönmez
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    ABSTRACT: In the title compound, C12H10N2O3S, the dihedral angle between the benzene and thio­phene rings is 43.17 (4)°. The crystal structure is devoid of any hydrogen-bonding inter­actions. However, π–π inter­actions between the benzene and thio­phene rings [distance between ring centroids = 3.6850 (11) Å] stack the mol­ecules along the a axis. The absolute structure could not be determined as the crystal studied was a racemic twin with a BASF parameter of 0.31 (6).
    Full-text · Article · Aug 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: The title compound, C(23)H(16)N(2)OS, is not planar, the phenyl ring of the benzoyl group making a dihedral of 77.61 (7)° with the benzothio-phene system ring. The benzothio-phene system and the remaining phenyl ring make an angle of 12.71 (13)°. The conformation around the imine functions is E for the C=N bond towards the benzothio-phene system and Z for the C=N bond towards the benzoyl group. The packing of the mol-ecules shows C-H⋯π inter-actions. A weak intramolecular C-H⋯N bond also occurs.
    Full-text · Article · Aug 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: In the crystal structure of the title compound, C(12)H(10)N(2)O(2)S, the benzene and the 2-nitro-thio-phene rings make a dihedral angle of 7.47 (12)°. The dihedral angle between the nitro group and the attached ring is 1.9 (6)°.
    Full-text · Article · Jul 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: The title molecule, (E)-3-chloro-N-((5-nitrothiophen-2-yl)methylene)aniline, (C(11)H(7)ClN(2)O(2)S), was synthesized and characterized by IR and single-crystal X-ray structure determination. The compound crystallizes in the monoclinic space group P2(1)/c. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the PM3 semi-empirical, HF/6-31G(d) and B3LYP/6-31G(d) ab initio methods. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction and the calculated results are show that the optimized geometry can well reproduce the crystal structure. The Schiff base compounds are very important in medicinal and pharmaceutical fields because of their wide spectrum of biological activities. Most of them show biological activities such as antimicrobial, antifungal as well as antitumor activity. Therefore, (C(11)H(7)ClN(2)O(2)S) was investigated for their antimicrobial activities, Gram-positive and Gram-negative bacteria.
    Full-text · Article · Jun 2012 · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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    ABSTRACT: The title Schiff base, C(17)H(19)IN(2)O, is not planar, displaying a dihedral angle of 34.9 (2)° between the two aromatic rings. The mol-ecular conformation allows the formation of a strong intra-molecular O-H⋯N hydrogen bond with graph-set motif S(6) between the hy-droxy group and the imine N atom.
    Full-text · Article · Jun 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: The title Schiff base, C(19)H(24)N(2)O(3), exists in the crystal structure in the phenol-imine tautomeric form with an intra-molecular O-H⋯N hydrogen bond. The planes of the aromatic rings form a dihedral angle of 36.8 (8)°. The crystal packing is characterized by C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-centroid distance = 3.478 (4)Å].
    Full-text · Article · Jun 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: The title Schiff base, C19H24N2O3, exists in the crystal structure in the phenol–imine tautomeric form with an intra­molecular O—H⋯N hydrogen bond. The planes of the aromatic rings form a dihedral angle of 36.8 (8)°. The crystal packing is characterized by C—H⋯O hydrogen bonds and π–π stacking inter­actions [centroid–centroid distance = 3.478 (4)Å].
    Full-text · Article · May 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: In the title compound, C(6)H(6)N(2)O(3)·C(8)H(8)O(4), the 2-amino-4-nitro-phenol (ANP) and 1-(2,4,6-trihy-droxy-phen-yl)ethanone (THA) mol-ecules are both nearly planar, with r.m.s. deviations of 0.0630 and 0.0313 Å, respectively. The angle between the least-squares planes of THA and ANP is 48.99 (2)°. In THA, an intra-molecular O-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds lead to the formation of a three-dimensional network. There are also inter-molecular π-π inter-actions between the benzene rings of ANP-ANP and of THA-THA mol-ecules, with centroid-centroid distances of 3.5313 (14) and 3.8440 (16) Å, respectively. Weak C-O⋯π and N-O⋯π inter-actions also occur.
    Full-text · Article · May 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: In the title compound, C(17)H(15)NS, the benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An inter-molecular C-H⋯π inter-action contributes to the stability of the crystal structure.
    Full-text · Article · Mar 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: In the title conpound, C(16)H(12)N(2)O(2)S, the 1-benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 53.36 (6)°. The mol-ecular conformation features a short C-H⋯N contact. There are no significant inter-molecular contacts.
    Full-text · Article · Feb 2012 · Acta Crystallographica Section E Structure Reports Online