Güneş Demirtaş

An experimental and theoretical study on the novel (Z)-1-((naphthalen-2-ylamino)methylene)naphthalen-2(1H)-one crystal

A novel compound has been synthesized, and its structure has been characterized by IR, UV-vis, NMR and X-ray single-crystal determination techniques. The title compound crystallizes in the orthorhombic space group P212121 with a=6.2120(4)Å, b=10.8242(7)Å, c=22.3857(15)Å and Z=4. The crystal structure has intramolecular N-H···O hydrogen bond and C-H···Cg interaction. These hydrogen bonds and interactions are effective in crystal packing. The optimum molecular geometry, conformational analysis, normal mode wavenumbers, infrared and Raman intensities, corresponding vibrational assignments, chemical shift assignments, and thermo-dynamical parameters have been investigated with the help of Density Functional Theory (DFT). Detailed vibrational assignments have been made on the basis of potential energy distribution (PED). In order to understand the electronic transitions of the compound, time dependent DFT (TD-DFT) calculations were performed in gas phase. Also, the dipole moment, linear polarizabilities, anisotropy and first hyperpolarizabilities values have been computed.

A third monoclinic polymorph of 3,4,5-trihy­droxy­benzoic acid monohydrate

The title compound, C7H6O5·H2O, is a new polymorph of the structures reported by Jiang et al. (2000 ▶) [Acta Cryst. C56, 594–595] and Okabe et al. (2001 ▶) [Acta Cryst. E57, o764–o766]. The gallic acid molecule is essentially planar (r.m.s. deviation = 0.550 Å). An intramolecular O—H⋯O hydrogen bond occurs in the gallic acid molecule, which is linked to the water molecule by a further O—H⋯O hydrogen bond. In the crystal, the components are linked by O—H⋯O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

(E)-5-Phenyl-N-(2-thienylmethyl­ene)-1,3,4-thia­diazole-2-amine

In the title compound, C13H9N3S2, the thiophene and phenyl rings are oriented at dihedral angles of 8.00 (7) and 6.31 (7)°, respectively, with respect to the central thiadiazole ring. No significant C—H⋯S and π–π interactions exist in the crystal structure.

Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate

Ömer Yurdakul, Güneş Demirtaş, Necmi Dege, Hasan İçbudak, Dursun Ali Köse, Orhan Büyükgüngör Hitit University, Faculty of Arts and Sciences, Department of Chemistry, Çorum, Turkey. Dr. Sedat-Dr. Melehat Baran Secondary School, Sungurlu, Çorum, Turkey. Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, Samsun, Turkey. Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Chemistry, Samsun, Turkey.

1-{[(2,3-Dihydro-1H-inden-2-yl)­oxy]meth­yl}quinazoline-2,4(1H,3H)-dione

In the title molecule, C18H16N2O3, the five-membered ring has an envelope conformation, with the substituted C atom deviating by 0.342 (4) Å from the mean plane P calculated for the remainder of the non-H atoms of the 2,3-dihydro-1H-indene fragment. The mean planes of quinazoline-2,4(1H,3H)-dione fragment and P form a dihedral angle of 59.08 (4)°. In the crystal, pairs of N—H⋯O hydrogen bonds link molecules into inversion dimers, and weak C—H⋯O hydrogen bonds and π–π interactions between the benzene rings of the quinazoline ring systems [centroid–centroid distance = 3.538 (3) Å] further consolidate the packing.

1-(Adamantan-1-yl)-3-(4-fluoro-phen-yl)thio-urea.

In the title molecule, C17H21FN2S, the mean planes of the benzene ring and the thiourea fragment form a dihedral angle of 61.93 (9)°. In the crystal, pairs of weak N—H⋯S interactions link the molecules, forming inversion dimers.

2-[(2-Meth-oxy-eth-yl)sulfan-yl]-4-(2-methyl-prop-yl)-6-oxo-1,6-dihydro-pyrimidine-5-carbonitrile.

In the title compound, C12H17N3O2S, the 4-methyl-2-methylsulfanyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile part of the molecule is almost planar (r.m.s deviation = 0.062 Å). In the crystal, molecules form centrosymmetric dimers via pairs of N—H⋯O hydrogen bonds.

Aqua­(di-2-pyridyl­amine-κ2N2,N2′)(pyridine-2,6-dicarboxyl­ato-κ3O2,N,O6)zinc monohydrate

In the title compound, [Zn(C7H3NO4)(C10H9N3)(H2O)]·H2O, the ZnII atom has a distorted octahedral coordination geometry. One of the water molecules is coordinated with the ZnII ion and this molecule forms an O—H⋯O interaction with the lattice water molecule. The pyridine-2,6-dicarboxylate ligand is almost planar (r.m.s. deviation = 0.0242 Å). In the crystal, C—H⋯O, C—H⋯N, O—H⋯O and N—H⋯O hydrogen bonds are present.

trans-Bis(ethyl-enediamine-κN,N')bis-(6-methyl-2,2,4-trioxo-3,4-dihydro-1,2λ,3-oxathia-zin-3-ido-κN)copper(II).

In the crystal structure of the title compound, [Cu(C4H4NO4S)2(C2H8N2)2], the Cu2+ ion resides on a centre of symmetry. The environment of Cu2+ ion is a distorted octahedron. The axial bond lengths between the CuII ion and the N atoms are considerably longer than the equatorial bond distances between the CuII ion and the N atoms of the ethylenediamine ligand as a consequence of the Jahn–Teller effect. The molecular conformation is stabilized by intramolecular N—H⋯O hydrogen bonds. In the crystal, molecules are connected by intermolecular N—H⋯O hydrogen bonds into chains running along the a axis.

2-(2-Iodo­phen­yl)isoindoline-1,3-dione

In the title compound, C14H8INO2, the dihedral angle between the isoindole ring and the phenyl ring of the 1-iodobenzene group is 84.77 (15)°. There is a short intermolecular I⋯O contact of 3.068 (3) Å in the crystal.