5-Diethyl­amino-2-[(E)-(2,4-dimeth­oxy­phen­yl)imino­meth­yl]phenol

The title Schiff base, C19H24N2O3, exists in the crystal structure in the phenol–imine tautomeric form with an intra­molecular O—H⋯N hydrogen bond. The planes of the aromatic rings form a dihedral angle of 36.8 (8)°. The crystal packing is characterized by C—H⋯O hydrogen bonds and π–π stacking inter­actions [centroid–centroid distance = 3.478 (4)Å]

(E)-N-(1-Benzothio­phen-3-yl­methyl­idene)-2,6-dimethyl­aniline

In the title compound, C17H15NS, the benzothio­phene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An inter­molecular C—H⋯π inter­action contributes to the stability of the crystal structure

(E)-3-[(2-Methyl-4-nitro­phen­yl)imino­meth­yl]-1-benzothio­phene

In the title conpound, C16H12N2O2S, the 1-benzothio­phene residue and the substituted benzene ring are oriented at a dihedral angle of 53.36 (6)°. The mol­ecular conformation features a short C—H⋯N contact. There are no significant inter­molecular contacts

Combined experimental-theoretical characterization of chelidamate nickel complex with 4-methylpyrimidine

SOYLU, SERKAN M/0000-0002-8440-1260; VURAL, HATICE/0000-0001-7940-2173WOS: 000365367100073PubMed: 25659755A new chelidamate complex of nickel(II) ion, [Ni(chel)(H2O)(2)(mpd)]center dot 2H(2)O [chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, mpd: 4-methylpyrimidine] was synthesized and characterized by single-crystal X-ray diffraction, UV-Vis and FT-IR spectroscopy. Intermolecular O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds and pi-pi stacking interactions appear to be effective in the stabilization of the crystal structure. Theoretical calculations have been carried out by using Hartree-Fock (HF)/6-31G (d) and Density Functional Theory (DFT)/6-31+G (d). Molecular geometry from X-ray experiment of Ni(II) complex in the ground state was compared using unrestricted hybrid density functional B3LYP. HOMO-LUMO energies, absorption wavelengths and excitation energy were computed by time dependent DFT (TD-DFT) method with polarizable continuum model. The observed FT-IR vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The natural charges on the atoms and second-order interaction energies were derived from natural bond orbital analysis (NBO). (C) 2015 Elsevier B.V. All rights reserved.Ondokuzmayis UniversityOndokuz Mayis University [PYO.FEN.1904.12.015]This work was supported by Ondokuzmayis University Research Fun for financial support through Project number PYO.FEN.1904.12.015

Determination of effective atomic numbers and electron densities from mass attenuation coefficients for some selected complexes containing lanthanides

SOYLU, MUSTAFA SERKAN/0000-0002-8440-1260; Akman, Ferdi/0000-0002-8838-1762WOS: 000412176100019The effective atomic numbers and electron densities for the pure elemental forms of gadolinium (Gd), dysprosium (Dy), erbium (Er), and ytterbium (Yb), and some of their selected complexes, were obtained from the measured total mass attenuation coefficients at 13.92, 17.75, 20.78, 26.34, and 59.54 keV photon energies using a high-resolution Si(Li) detector by adopting transmission geometry. The measured results were compared with two different theoretical results. Within experimental deviations, our data are in good agreement with the theoretical values. The obtained parameters were also interpreted with some selected chemical parameters.Bingol University Research FundBingol University [BAP-195-300-2015]This work was done with the support of the Bingol University Research Fund under Project No. BAP-195-300-2015 and the authors wish to thank Bitlis Eren University for supporting the Gaussian 09W and Gaussian 05 view software

(E)-(2,5-Difluorobenzyl)[(2-ethoxynaphthalen-1-yl)methylidene]amine

In the title molecule, C20H17F2NO, which adopts an E conformation with respect to the imine C=N double bond, the mean planes of the naphthalene ring system and the difluorophenyl ring form a dihedral angle of 85.82 (7)°. An intramolecular C—H...N hydrogen bond occurs. In the crystal, weak C—H...F hydrogen bonds link the molecules into zigzag chains along [010]

Two novel cyanido-bridged polymeric complexes with suspension bridge type connections and a series of related complex salts: crystallographic and thermal characterizations

Andac, Omer/0000-0003-3641-9690; SOYLU, SERKAN M/0000-0002-8440-1260WOS: 000354199900064In this study, two cyanido-bridged coordination polymers and three cyanido complex salts with the general formulas [M(edbea)Ni(CN)(4)] {M = Zn (1) and Cd (2); edbea = 2,2'-(ethylenedioxy) bis(ethylamine)} and [Cd(edbea)2][M'(CN)(4)]center dot XH2O {M' = Ni (3), Pd (4) and Pt (5); X = 2 (3) and 0 (4 and 5)} were synthesized and characterized using elemental analysis and FT-IR spectroscopy. X-ray studies of 1-5 exhibited two different coordination modes of the edbea ancillary ligand. While edbea acts as a suspension bridge with two nitrogen atoms positioned in an unusual way between adjacent metal ions for 1 and 2, in the remaining complexes, it behaves as a tetradentate ligand resulting in an eight coordinated Cd-II center. 3 showed an interesting packing of the cationic components hosted between the layers created by the anions and lattice water molecules. Thermal analysis studies showed that all of the complexes exhibited a similar mechanism in which the neutral groups were released first and then, the anionic ligands decomposed. Also, the complexes with salt structures could not retain their thermal stability as long as the polymeric ones.Scientific and Technical Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TBAG-104T205]The work was support by the Scientific and Technical Research Council of Turkey (TUBITAK, Grant TBAG-104T205)

Spectroscopy studies, crystal structure and DFT calculations of 4-4{E-[(2-Fluorophenyl)imino]methyl}-2-methoxyphenol

SOYLU, SERKAN M/0000-0002-8440-1260; Unver, Huseyin/0000-0003-3968-4385; Alasalvar, Can/0000-0002-4983-962XWOS: 000348309000012The title compound 4{E-[(2-fluorophenyl)imino]methyl}-2-methoxyphenol has been synthesized and characterized by using FTIR, H-1 and C-13 NMR spectroscopic, and X-ray crystallographic techniques experimentally and using B3LYP/6-31G (d, p) method theoretically. The structure of the compound is stabilized by four intermolecular non-classical hydrogen bonds and an intramolecular interaction. As a result of all intermolecular interaction, non-classical hydrogen bonds that give rise to 2D network structures on the (100) plane. The crystal packing shows a tubular channel running parallel to the c axis. The solvent accessible void occupies a volume of 77.9 (3). The molecular geometry, vibration frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of the title compound in the ground state have been calculated using the density functional (B3LYP) with the 6-31G (d, p) basis set. The calculated results show that the optimized geometry parameters, the theoretical vibration frequencies, and chemical shift values show good agreement with experimental values. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties for the compound were performed at B3LYP/6-31G (d, p) level of theory