title: Structural investigation of a self-assembled monolayer material 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid for organic light-emitting devices.
abstract: The molecular structure and vibrations of 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, (1)H and (13)C NMR spectroscopic techniques and NBO analysis. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. (1)H and (13)C NMR spectra and UV-Vis spectrum were recorded in DMSO solution. HOMO-LUMO analysis and molecular electrostatic potential (MEP) analysis were performed. The theoretical calculations for the molecular structure and spectroscopies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After the geometry of the molecule was optimized, vibration wavenumbers and fundamental vibration wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analysis were made using GaussSum 2.2 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.
authors: Department of Physics, Ahi Evran University, Kırsehir, Turkey.
authors: E Babur
authors: EB
authors: Saş
authors: Department of Physics, Ahi Evran University, Kırsehir, Turkey. Electronic address: kurt@gazi.edu.tr.
authors: M
authors: M
authors: Kurt
authors: Department of Engineering Sciences, Faculty of Engineering, Izmir Katip Celebi University, Cigli, 35620 Izmir, Turkey.
authors: M
authors: M
authors: Can
authors: Izmir Katip Çelebi University, Material Science and Engineering, Çiğli, Izmir, Turkey.
authors: S
authors: S
authors: Okur
authors: Ege University, Solar Energy Institute, 35040 Bornova, Izmir, Turkey.
authors: S
authors: S
authors: İçli
authors: Izmir Katip Çelebi University, Material Science and Engineering, Çiğli, Izmir, Turkey.
authors: S
authors: S
authors: Demiç
mesh_terms: D008027:Light; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D010795:Phthalic Acids / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D010795:Phthalic Acids; C059768:isophthalate
keywords: 5-[(3-Methylphenyl) (phenyl) amino] isophthalic acid (MePIFA); DFT; Dispersive Raman; FT-IR; FT-Raman; UV and NMR spectra