Zülbiye Önal

Synthesis, experimental spectra (IR & Raman and NMR), vibrational analysis and theoretical DFT investigations of N-(5-(4-methylbenzoyl)-2-oxo-4-(4-methylphenyl)pyrimidine-1(2H)-yl)-4-methylbenzamide.

The title molecule, N-(5-(4-methylbenzoyl)-2-oxo-4-(4-methylphenyl)pyrimidine-1(2H)-yl)-4-methylbenzamide (C27H23N3O3), was synthesized and characterized by elemental analysis, IR, Raman, (1)H and (13)C NMR spectral data. To determine conformational flexibility, potential energy surfaces of the title compound were obtained by DFT regarding the selected degree of torsional freedom, which was varied from 0° to 360° in 6° and 20° steps. The ten conformers of the title compound were determined and it was found that the conformer 1 basis the most stable one. All conformers were also optimized by using the density functional theory (DFT/B3LYP) method with the 6-31G(d,p), 6-311G(d,p) and cc-pVDZ basis sets in the ground state. Potential energy distribution was calculated with the 6-31G(d,p) basis set. The vibrational spectra were recorded in solid phase IR and Raman spectra were compared based on the results of the theoretical calculations. The formation of hydrogen bonds was explained using natural bond orbital (NBO) analysis and spectroscopic analysis. NMR analysis and frontier molecular orbitals (FMOs) were also investigated by DFT.

Novel metal complexes, their spectrophotometric and QSAR studies

One novel Schiff base and its five complexes were synthesized and characterized by elemental analyses, FT-IR, 1H NMR, 13C NMR, UV, LC–MS, thermal analyses and the X-ray powder diffraction method and their antibacterial activities were investigated against Gram-positive (Staphylococcus aureus ATCC 25923, Bacillus cereus ATCC 11778, Enterococcus faecalis ATCC 29212, Bacillus subtilis ATCC 6633, Staphylococcus epidermidis ATCC 12228, Enterobacter aerogenes ATCC 13048, Micrococcus luteus ATCC 10240, Listeria monocytogenes ATCC 19115 and Corynebacterium renale ATCC 19412) and Gram-negative bacteria (Pseudomonas fluorescens ATCC 49838, Klebsiella pneumonia ATCC 13883, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853 and Proteus mirabilis ATCC 25933) by the MİC method. The compound’s quantum mechanical descriptors were calculated. The QSAR model for antimicrobial activity was suggested.

Synthesis and Reactions of Some 1H-Pyrazole-3 Carboxylic Acid Chloride

The pyrazole-carboxylic acid chloride 2 was obtained from the reaction of 4-Benzoyl-l-(2,4-dinitrophenyl)5-phenyl-l//-pyrazole-3-carboxylic acid 1 and thionyl chloride. l//-PyrazoIe-3 carboxylic acid chlorides 2 can easily be converted into corresponding l//-pyrazole-3-carboxylic acid amide derivatives 4 and l//-pyrazole-3-carboxamide derivatives 6 from the reaction with various aliphatic and aromatic amines. The structures of these new synthesized compounds were determined from the IR, and C NMR spectroscopic data and elemental anaylsis.

3-Acetyl-4-benzoyl-2-methyl-5-phenyl-3,3a-di­hydro­pyrazolo­[2,3-c]pyrimidine-7(6H)-thione

The molecule of the title compound, C(22)H(19)N(3)O(2)S, is not planar. The dihedral angle between the two phenyl rings is 27.46 (7) degrees and in the dihydropyrazolopyrimidine ring the total puckering amplitude Q(T) is 0.526 (3) A. The structure is stabilized by both intra- and intermolecular C-H.O interaction, and by an intermolecular N-H.S hydrogen bond.