Özer İlhan
Erciyes University
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Beilstein Journal of Organic Chemistry | 2016
Senem Akkoç; Yetkin Gök; İlhan Özer İlhan; Veysel Kayser
Summary A series of novel benzimidazolium salts (1–4) and their pyridine enhanced precatalyst preparation stabilization and initiation (PEPPSI) themed palladium N-heterocyclic carbene complexes [PdCl2(NHC)(Py)] (5–8), where NHC = 1-(N-methylphthalimide)-3-alkylbenzimidazolin-2-ylidene and Py = 3-chloropyridine, were synthesized and characterized by means of 1H and 13C{1H} NMR, UV–vis (for 5–8), ESI-FTICR-MS (for 2, 4, 6–8) and FTIR spectroscopic methods and elemental analysis. The synthesized compounds were tested in Suzuki–Miyaura cross-coupling (for 1–8) and arylation (for 5–8) reactions. As catalysts, they demonstrated a highly efficient route for the formation of asymmetric biaryl compounds even though they were used in very low loading. For example, all compounds displayed good catalytic activity for the C–C bond formation of 4-tert-butylphenylboronic acid with 4-chlorotoluene.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013
Hatice Arı; Zeki Büyükmumcu; Talat Özpozan; İlhan Özer İlhan; Özlem Bahadır
Infrared spectrum of the compound, pentyl-4-benzoyl-1-[2,4-dinitrophenyl]-5-phenyl-1H-pyrazole-3-carboxylate (PBDPPC) has been measured. Conformational search through relaxed scan has been carried out to find the most stable conformational isomer. After the full geometry optimization for the most stable conformer using B3LYP and BLYP hybrid functionals of Density Functional Theory (DFT), vibrational normal modes have been calculated at the same theoretical levels. Potential Energy Distribution (PED) of each normal mode has been calculated by means of VEDA4 to obtain contributions of internal coordinates to the normal modes. Natural Bond Orbital (NBO) analysis has been performed to get insights into the possible hydrogen bonding sites for all the conformational isomers.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015
Ömer Tamer; Necmi Dege; Davut Avcı; Yusuf Atalay; İlhan Özer İlhan; Mehmet Çadır
In this study, we report a combined experimental and theoretical study on 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid (C18H18N2O3S) molecule. The compound crystallizes in the trigonal space group R-3 with a=b=27.7151(12) Å, c=12.4866(6) Å, α=β=90.0°, γ=120.0° and Z=18. The crystal packing is stabilized by O-H⋯O and O-H⋯S intermolecular hydrogen bonds. These hydrogen bond interactions are also proved by NBO analysis. A detailed spectroscopic investigation is performed by the application of FT-IR and FT-NMR in addition to the theoretical approaches. Small energy gap between the frontier molecular orbitals is responsible for the nonlinear optical activity of the title molecule.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013
Namık Özdemir; Ersin İnkaya; Emin Saripinar; Lale Akyüz; İlhan Özer İlhan; Semiha Aydın; Muharrem Dinçer; Orhan Büyükgüngör
The title molecular salt, (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol C9H13N4(+)·NO3(-)·0.5CH4O, was synthesized and characterized by elemental analysis, FT-IR and NMT spectroscopies, and single-crystal X-ray diffraction technique. Quantum chemical calculations were performed to study the molecular and spectroscopic properties of the title compound, and the results were compared with the experimental findings. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies and GIAO (1)H and (13)CNMR chemical shifts show good agreement with experimental values. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H) and temperatures.
Zeitschrift Fur Kristallographie-new Crystal Structures | 2017
Yavuz Köysal; Hakan Bülbül; Funda Özdemir; İlhan Özer İlhan; Necmi Dege
Abstract C17H16O2, monoclinic, P21/c (no. 14), a = 11.6963(12) Å, b = 11.1187(8) Å, c = 11.6902(10) Å, β = 115.545(7)°, V = 1371.7(2) Å3, Z = 4, Rgt(F) = 0.0350, wRref(F2) = 0.0865, T = 293 K.
Journal of Visualized Experiments | 2017
Ziya Sahin; Senem Akkoς; İlhan Özer İlhan; Veysel Kayser
Detailed and generalized protocols are presented for the synthesis and subsequent purification of four palladium N-heterocyclic carbene complexes from benzimidazolium salts. Detailed and generalized protocols are also presented for testing the catalytic activity of such complexes in arylation and Suzuki-Miyaura cross-coupling reactions. Representative results are shown for the catalytic activity of the four complexes in arylation and Suzuki-Miyaura type reactions. For each of the reactions investigated, at least one of the four complexes successfully catalyzed the reaction, qualifying them as promising candidates for catalysis of many carbon-carbon bond-forming reactions. The protocols presented are general enough to be adapted for the synthesis, purification and catalytic activity testing of new palladium N-heterocyclic carbene complexes.
Crystallography Reports | 2017
Hasan Tanak; İlhan Özer İlhan; Necmi Dege; Nazenin Akın; Emin Saripinar
Crystal structure of the title compound C22H19N3O is determined by single crystal X-ray diffraction (sp. gr. P21/c, Z = 4). The molecule as a whole, is not planar: phenyl cycles are rotated relative to the plane of pyrazole ring. N−H···N intramolecular hydrogen bond forms five-membered ring fused to pyrazole ring. There are also intramolecular C−H···O and C−H···π interactions. Intermolecular C−H···O hydrogen bond links the molecules into a C(7) chain along the a axis. The crystal structure is stabilized also by C–H···π and π···π intermolecular hydrogen bonds.
Acta Crystallographica Section E: Crystallographic Communications | 2016
Yavuz Köysal; Hakan Bülbül; İlhan Özer İlhan; Nazenin Akın; Necmi Dege
The molecular structure of the title molecule was confirmed by theoretical calculations using DFT(B3YLP) methods.
Acta Crystallographica Section E: Crystallographic Communications | 2015
Sevim Türktekin Çelikesir; Ömer Çelik; Senem Akkoç; İlhan Özer İlhan; Yetkin Gök; Mehmet Akkurt
In the title hydrated symetrically substituted 1,3-bis(4-methylbenzyl)benzimidazolium salt, C23H23N2 +·Br−·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water molecule by a short C—H⋯O hydrogen bond and the water molecule forms O—H⋯Br hydrogen bonds. Together, these interactions lead to [010] chains. The packing is consolidated by C—H⋯Br hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network.
Journal of Molecular Structure | 2016
Sibel Demir; Feyza Tinmaz; Necmi Dege; İlhan Özer İlhan