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    FT-IR, micro-Raman and UV-vis spectroscopic and quantum chemical calculation studies on the 6-chloro-4-hydroxy-3-phenyl pyridazine compound
    (Elsevier Science Bv, 2017) Sarikaya, Ebru Karakas; Bahceli, Semiha; Varkal, Dondu; Dereli, Omer
    In this work, the study of the6-chloro-4-hydroxy-3-phenyl pyridazine compound, (C-10 H-7 N-2 O Cl with synonym 4-pyridazinol, 6-chloro-3-phenyl-), was verified experimentally by using the Fourier Transformed Infrared (FT-IR), micro-Raman and UV/vis (in N,N-dimethylformamide solvent) spectroscopies. Furthermore, the optimized molecular geometry, conformatinal analysis, vibrational frequencies, the simulated UV/vis spectra (in gas and in N,N-dimethylformamide solvent), H-1 and C-13 NMR chemical shift (in gas, in chloroform and N,N-dimethylformamide in solvents) values, HOMO-LUMO analysis, the molecular electrostatic potehtial (MEP) surface and thermodynamic parameters ofthe6-chloro-4-hydroxy3-phenyl pyridazine compound were calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The comparison of the calculated and vibrational frequencies with the experimental values provides important information about the title compound. (C) 2017 Elsevier B.V. All rights reserved.
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    Quantum chemical investigations of a co-crystal of 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazine
    (Springer Wien, 2015) Dereli, Omer; Bahceli, Semiha; Abbas, Asghar; Naseer, Muhammad Moazzam
    In the present study, quantum chemical investigations were carried out on our previously reported co-crystal based on 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazine, which showed CH center dot center dot center dot pi and pi center dot center dot center dot pi interactions driven layer-by-layer self-assembly of hydrogen-bonded hexagonal blocks in the solid state. Using the DFT/B3LYP calculation method with 6-311++G(d,p) basis set in the ground state, the optimized molecular geometric parameters, conformational analysis, vibrational wavenumbers and their assignments, the HOMO-LUMO analysis, molecular electrostatic potential, thermodynamic properties, and atomic charges were calculated to understand various structural features that are playing an important role in its packing. Furthermore, the simulated infrared and Raman spectra of the co-crystal are plotted using the calculated results. The calculated results are in a good agreement with experimental data. The study with constructive propositions may be helpful in understanding complex self-assembled systems and in the construction of similar molecular self-assemblies.
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    Spectroscopic and DFT study on molecular structure of 1-(o-tolyl) thiourea molecule
    (Elsevier, 2020) Bahceli, Semiha; Sarikaya, Ebru Karakas; Dereli, Omer; Ozturan, Feride Pinar
    The molecule 1-(o-Tolyl)thiourea, (C-8 H-10 N-2 S), which is biologically active, was investigated experimentally using the infrared and Raman spectroscopies and theoretically by performing at the B3LYP/6-311++G (d,p) level of theory. In this framework, the geometrical conformational analysis of the title molecule pointed out the most stable conformation with the energy of -818.732369 Hartree and the dipole moment of 5.431104 Debye. Additionally, the vibrational frequencies were calculated and compared with experimental values and a good agreement between the measured and calculated values for the molecule 1-(o-Tolyl)thiourea were obtained. Furthermore, some thermodynamic parameters of the title molecule were calculated at the mention level of the theory. (C) 2020 Elsevier B.V. All rights reserved.