(E)-2-[(4-Iodo­phen­yl)imino­meth­yl]-6-methyl­phenol

The title compound, C14H12INO, adopts the phenol–imine tautomeric form. The dihedral angle between the aromatic rings is 20.6 (3)°. The mol­ecular conformation is stabilized by an intra­molecular O—H⋯N hydrogen bond while in the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into a zigzag chain parallel to the b axis

3-Chloro-4-(4-chloro­phen­oxy)-N-[(Z)-(5-nitro­thio­phen-2-yl)methyl­idene]aniline

In the title compound, C17H10Cl2N2O3S, the thio­phene ring and the central benzene ring are almost coplanar [dihedral angle = 8.44 (3)°], while the dihedral angle between the two benzene rings rings is 77.49 (9)°. The crystal packing is stabilized by inter­molecular C—H⋯O hydrogen bonds

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

Crystal structure and computational study of 2,4-dichloro-N-[(E)-(5-nitrothiophen-2-yl)methylidene]aniline

SOYLU, SERKAN M/0000-0002-8440-1260WOS: 000382300500028PubMed: 27536410The title compound, C11H6Cl2N2O2S, is a Schiff base that incorporates an N-bound 2,4-dichlorophenyl and a C-bound 5-nitrothiophene ring. The molecule is approximately planar, the maximum deviation from the mean plane being 0.233 (4) angstrom for the C=N N atom. The dihedral angle between the benzene and thiophene rings is 9.7 (2)degrees. The C=N double bond has an E configuration. The crystal structure features C-H center dot center dot center dot O hydrogen bonds, forming sheets parallel to (10 (1) over bar), and pi-pi stacking interactions between symmetry-related thiophene and benzene rings, in which the distance between adjacent ring centroids is 3.707 (4) angstrom, forming a three-dimensional supramolecular structure. Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results

Spectroscopic (FT-IR and UV-Vis) and theoretical (HF and DFT) investigation of 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene] aniline

ceylan, umit/0000-0002-1461-9889WOS: 000371652900001Crystal structure of the title compound, 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline, G(13)H(12)N(2)O(2)S, has been synthesized and characterized by FT-IR and UV-Vis spectrum. The compound crystallized in the monoclinic space group P 21/c with a = 113578 (4) angstrom, b = 7.4923 (2) angstrom, c = 14.9676 (6) angstrom and beta = 99.589 (3)degrees and Z = 4 in the unit cell. The molecular geometry was also calculated using the Gaussian 03 software and structure was optimized using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set in ground state. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent. The harmonic vibrational frequencies of the title compound were calculated using the same methods with the 6-311++G(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. It was seen that the optimized structure was in excellent agreement with the X-ray crystal structure. The energetic behaviors of the title compound in solvent media were examined using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set applying the polarizable continuum model (PCM). In addition, the molecular orbitals (FMOs) analysis, molecular electrostatic potential (MEP), nonlinear optical and thermodynamic properties of the title compound were performed using the same methods with the 6-311++G(d,p) basis set. (C) 2016 Elsevier B.V. All rights reserved