N-(3-{[(Z)-(3-Hydroxy-4-methylphenyl)imino]methyl}pyridin-2-yl)pivalamide

The molecular structure of the title compound, C18H21N3O2, contains pivalamide, pyridin and hydroxy-methylphenyl moieties. The whole molecule is not planar, the dihedral angle between the benzene rings being 34.84 (7)°. The molecular conformation is stabilized by an intramolecular N—H...N hydrogen bond. In the crystal, molecules are linked by O—H...O, O—H...N and C—H...O hydrogen bonds. The C and H atoms of the tert-butyl group disordered over two sets of sites with an occupancy ratio of 0.692 (5):0.308 (5)

Crystal structure, spectroscopic investigations and quantum chemical computational study of 5-(diethylamino)-2-((3-nitrophenylimino)methyl)phenol

13th International Conference on Molecular Spectroscopy (ICMS) - From Molecules to Molecular Materials, Biological Molecular Systems and Nanostructures -- SEP 09-12, 2015 -- Wroclaw, POLANDceylan, umit/0000-0002-1461-9889; ozdemir tari, gonca/0000-0001-5919-1778WOS: 000385605800010The Schiff base compound, 5-(diethylamino)-2-((3-nitrophenylimino)methyl)phenol, C17H11O3N3, was synthesized and characterized by IR, UV-Vis and single-crystal X-ray diffraction (XRD) technique. The title compound prefers enol tautomeric form in solid state as to X-ray, IR and UV-Vis spectra results. Also, using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent. The calculated results support that the enol form is more stable than keto form. The molecular geometry from the X-ray single-crystal determination of the title compound in the ground state was compared at the B3LYP and B3PW91 levels of the density functional method (DFT) with the 6-311 + G(d,p) basis set. The harmonic vibrational frequencies of the title compound were calculated using the B3LYP and B3PW91 methods with the 6-311G+(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. The potential energy surface scans about important torsion angels were performed by B3LYP/6-311 + G(d,p) level of theory for the title compound. The energetic behaviors of the title compound in the solvent media were also examined using the B3LYP and B3PW91 methods with the 6-311 + G(d,p) basis set applying the Onsager and the polarizable continuum model (PCM). Besides, the molecular electrostatic potential map (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties for the title compound were obtained with the same levels of theory. The nonlinear optical properties (NLO) of the title compound were performed in the solvent media using the B3LYP and B3PW91 methods with the 6-311 + G(d,p) level using the PCM model. (C) 2016 Elsevier B.V. All rights reserved.Mayor Wroclaw, European Acad Scie, Arts & Humanitie

(E)-2-{[(4-Anilinophenyl)imino]methyl}-4-bromo-5-fluorophenol

In the title compound, C19H14BrFN2O, the dihedral angles between the central benzene ring and the pendant trisubstituted ring and phenyl group are 25.7 (2) and 51.7 (2)°, respectively. The molecular conformation is influenced by an intramolecular O—H...N hydrogen bond. In the crystal, N—H...O hydrogen bonds link molecules into C(11) chains propagating in [100] and weak aromatic π–π stacking is also observed [centroid–centroid separation = 3.682 (3) Å

Experimental (X-ray, IR and UV-vis.) and DFT studies on cocrystallization of two tautomers of a novel Schiff base compound

Temel, Ersin/0000-0002-8822-6674; Alasalvar, Can/0000-0002-4983-962XWOS: 000387194600002In this study, the structure of 4-(((2-methyl-3-nitrophenyl)imino)methyl)benzene-1,2,3-triol was investigated with experimental (X-ray single crystal technique, UV-vis. and FT-IR spectroscopic techniques) and theoretical (DFT) methods. X-ray studies show that there are two independent molecules in asymmetric unit and coexist both keto-amin and enol-imine tautomeric forms. Theoretical studies were carried out in B3LYP with CAM-631G(d,p). The data obtained from calculation were compared with experimental data. (C) 2016 Elsevier B.V. All rights reserved.Giresun University in Turkey [FEN-BAP-A-250414-77]; Ondokuz Mayis University in Turkey [PYO.FEN.1904.14.006]This study was financially supported by Giresun University (FEN-BAP-A-250414-77) and Ondokuz Mayis University (PYO.FEN.1904.14.006) in Turkey