title: Crystal structure, spectroscopic studies and quantum mechanical calculations of 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene.
abstract: The title compound, 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene, C12H9O2N2I1S1, was synthesized and characterized by IR, UV-Vis and single-crystal X-ray diffraction technique. The molecular structure was optimized at the B3LYP, B3PW91 and PBEPBE levels of the density functional method (DFT) with the 6-311G+(d,p) basis set. 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 6-311G+(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. The energetic behavior such as the total energy, atomic charges, dipole moment of the title compound in solvent media were examined using the B3LYP, B3PW91 and PBEPBE methods with the 6-311G+(d,p) basis set by applying the Onsager and the polarizable continuum model (PCM). The molecular orbitals (FMOs) analysis, the molecular electrostatic potential map (MEP) and the nonlinear optical properties (NLO) for the title compound were obtained with the same levels of theory. And then thermodynamic properties for the title compound were obtained using the same methods with the 6-311G(d,p) basis set.
authors: Vezirköprü Vocational School, Ondokuz Mayıs University, 55200 Samsun, Turkey. Electronic address: gozdemir@omu.edu.tr.
authors: Gonca
authors: G
authors: Özdemir Tarı
authors: Department of Chemistry, Faculty of Arts & Science, Ondokuz Mayıs University, 55139 Kurupelit, Samsun, Turkey.
authors: Sümeyye
authors: S
authors: Gümüş
authors: Department of Chemistry, Faculty of Arts & Science, Ondokuz Mayıs University, 55139 Kurupelit, Samsun, Turkey.
authors: Erbil
authors: E
authors: Ağar
mesh_terms: D018360:Crystallography, X-Ray; D004583:Electrons; D000431:Ethanol / Q000737:chemistry; D055595:Mechanical Phenomena; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D011789:Quantum Theory; D012997:Solvents; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013816:Thermodynamics; D013876:Thiophenes / Q000737:chemistry*; D014732:Vibration
chemical_list: D012997:Solvents; D013876:Thiophenes; D000431:Ethanol
keywords: Density functional theory (DFT); Non-linear optical properties (NLO); Schiff base; X-ray analysis