Hanife Saraçoğlu

X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

The title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was synthesized and characterized by IR spectroscopy and single-cyrstal X-ray diffraction. The compound cyrstallizes in the triclinic space group P−1. 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 HF/6-31G(d) and B3LYP/6-31G(d) methods. Molecular electrostatic potential of the compound was also performed by the theoretical method.Graphical AbstractThe compound (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was characterized by IR spectroscopy, single-cyrstal X-ray diffraction and results compared with quantum chemical calculations.

Molecular and Crystal Structure, Spectroscopic Properties of N-[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-N′-(1H-Pyrrol-2-Ylmethylene)-Hydrazine by Experimental Method and Quantum Chemical Calculation

A new compound (C19H20N4S) has been synthesized and characterized by 1H nuclear magnetic resonance (NMR), 13C NMR, infrared (IR) and ultraviolet (UV)-visible spectroscopy, elemental analysis, and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P-1. The crystal structure is stabilized by N–H…N intermolecular hydrogen bonding. The optimized molecular geometry, vibrational frequencies, atomic charge distribution, and total energies of the title compound in the ground state have been calculated by using an ab initio method. A density functional theory (B3LYP) method with basis sets 6-311 G (d, p) and 6-31 G (d, p) was used in the calculations. Calculated frequencies and geometrical parameters are in good agreement with the corresponding experimental data. UV-Vis absorption spectra of the compound have been ascribed to their corresponding molecular structure and electrons orbital transitions. In addition, molecular electrostatic potential and thermodynamic parameters of the title compound were determined by the theoretical methods.

3‐[(2,4‐Di­nitro­phenyl)­hydrazono]­butan‐2‐one oxime

# 2004 International Union of Crystallography Printed in Great Britain ± all rights reserved The title compound, C10H11N5O5, contains of dinitrophenyl, monooxime and hydrazone groups. The molecules are linked through OÐH N and CÐH O hydrogen bonds. There are also ± interactions and intramolecular hydrogen bonds. All these hydrogen bonds are highly effective in forming dimeric chains, thereby stabilizing the crystal structure. The monooxime and hydrazone groups both have an E con®guration.

(Benzo­furan-2-yl)(3-methyl-3-phenyl­cyclo­butyl)­methanone

The structure of the title compound, C20H18O2, consists of a dimeric arrangement of benzofuran molecules around an inversion centre, linked via C-H...O hydrogen bonds. There are also C-H...pi ring interactions. All these interactions result in the formation of infinite chains parallel to the [100] axis. The cyclobutane ring is puckered, with a dihedral angle of 29.03 (13) degrees between the two three-atom planes.

Structure and DFT calculations of 2-{[3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol

The title compound 2-{[3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol (C21H21N3S1O1) crystallizes in the P-1 triclinic space group with a = 5.8880(4) Å, b = 9.5618(5) Å, c = 17.0484(10) Å, α = 80.214(5)°, β = 80.532(5)°, γ = 80.116(5)°. In addition to molecular geometry and packing from X-ray experiment, we have also calculated the molecular geometry and vibrational frequencies of the title compound in the ground state using density functional theory DFT (B3LYP) with the 6–31G(d,p) basis set. Apart from this, the structure of the title compound is characterized by 1H NMR, 13C NMR, IR and UV-vis. Spectra, and the experimental emission energies are compared with the HOMO-LUMO energy gaps calculated by the DFT method.

Crystal structure, spectroscopic investigations, and density functional studies of (Z)-2-(1H-imidazol-1-yl)-1-(3-methyl-3-mesitylcyclobutyl)ethanone oxime

ABSTRACT The title molecule, (Z)-2-(1H-imidazol-1-yl)-1-(3-methyl-3-mesitylcyclo-butyl)ethanone oxime (C19 H25 N3 O), was prepared and characterized by1H-Nuclear magnetic resonance (NMR), 13C-NMR, infrared spectroscopic methods, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group P c c n with a = 31.4660(17) Å, b = 11.2140(7) Å, and c = 10.0710(8) Å. In addition to molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital, 1H- and 13C-NMR chemical shift values of the title compound in the ground state, were calculated using the density functional method with the 6-31G(d) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structure. Besides, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical properties of the title compound are greater than those of urea. Density functional theory calculations of molecular electrostatic potentials, frontier molecular orbitals, and thermodynamic properties of the title compound were carried out at the B3LYP/6-31G(d) level of theory.

Spectroscopic characterization, X-ray structure and DFT studies on 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine

The titled molecule 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine (C17H22N2S) is synthesized and characterized by 1H NMR, 13C NMR, IR, and X-ray single crystal determination. The compound crystallizes in the monoclinic space group P21/c with a = 6.3972(4) Å, b = 9.4988(6) Å, c = 26.016(2) Å and β = 93.496(7)°. In addition to the molecular geometry from the X-ray determination, vibrational frequencies and gauge, including the atomic orbital (GIAO), 1H and 13C NMR chemical shift values of the titled compound in the ground state are calculated using the density functional (B3LYP) method with 6-31G(d), 6-31++G(d,p) and 6-311+G(2d,p) basis sets. The calculated results show that the optimized geometries can well reproduce the crystal structure. Moreover, the theoretical vibrational frequencies and chemical shift values show good agreement with the experimental values. The predicted nonlinear optical properties of the titled compound are greater than those of urea. DFT calculations of the molecular electrostatic potentials and frontier molecular orbitals of the titled compound are carried out at the B3LYP/6-31G(d) level of theory.

Synthesis, Crystal Structure, and Spectroscopic and Electronic Properties of N-[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-N′-Phenyl Hydrazine

The title molecule, N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N′-phenyl hydrazine (C20H21N3S), was prepared and characterized by elemental analysis, 1H-NMR, 13C-NMR, FT-IR, UV-Visible (UV-Vis), and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/c with a = 12.2960(5), b = 13.9565(5), c = 10.6356(5) Å, and β = 99.106(3)°. Molecular geometries from X-ray experiment, vibrational frequencies, atomic charges distribution, dipole moments and total energies of the title compound and the dimer in the ground state have been calculated using the density functional theory method (RB3LYP) with 6-31G(d, p) and 6-311G(d, p) basis sets, and compared with the experimental data. Calculated results show that DFT at the RB3LYP/6-31G(d, p) and 6-311G(d, p) levels can well reproduce the structure of the title compound. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by semi-empirical (RAM1) calculations with respect to the selected torsion angle, which was varied from −180° to +180° in steps of 10°. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals, thermodynamic properties, and UV-Vis absorption spectra of the title compound were investigated using theoretical calculations. UV-Vis absorption spectra of the compound have been ascribed to their corresponding molecular structure and electrons orbital transitions.

Synthesis, Crystal Structure And Spectroscopic Studies Of A Mixed Ligand Copper (Ii) Complex: Trans-Bis(Succinimidato)-Bis(Benzylamino)Cu(Ii)

The molecules of the title compound, [Cu(C11H13N2O2)2], lie across centres of inversion in space group P21/c and are linked by intermolecular N-H···O and C-H···O hydrogen bonds. The central Cu atom has a slightly distorted square-planar coordination comprised of four N atoms. Cu-N bond distances are 1.975(2) and 2.020(2) Å . The interplanar angle between the phenyl and succinimidato ring is 87.34(10)°

N1-(4-tert-Butylphenyl)-N2-hydroxy-alpha-oxo-alpha-phenylacetamidine and N2-hydroxy-N1-(4-nitrophenyl)-alpha-oxo-alpha-phenylacetamidine hemihydrate.

In the title compounds, C18H20N2O2, (I), and C14H11N3O4.0.5H2O, (II), respectively, the oxime groups have an E configuration. In (I), the molecules exist as polymers bound by intermolecular C-H...O and O-H...N hydrogen bonds around inversion centres. In (II), intermolecular OW-H...N, OW-H...O and O-H...OW interactions stabilize the molecular packing.