title: Experimental and DFT studies on the vibrational and electronic spectra of 2-(1H-Imidazo [4,5-ƒ][1,10]phenanthrolin-2-yl)phenol.
abstract: The compound 2-(1H-Imidazo [4,5-ƒ][1,10] phenanthrolin-2-yl) phenol (IPP) was synthesized, followed by structure determination by X-ray diffraction, the results of which agree well with the calculated optimized, lowest energy geometrical structure. Vibrational information was obtained by FT-IR and Raman spectroscopy which also agree well with calculations (of harmonic vibration frequencies). The calculations were carried out with density functional theory B3LYP methods using 6-311G(**) and LANL2DZ basis sets. Absorption UV-Vis experiments of IPP in CH3OH solution reveal three maximum peaks at 237.0, 274.0 and 335.0 nm, which are in agreement with calculated electronic transitions using TD-B3LYP/6-311G(**) in CH3OH solution, and agree to a lesser extent with gas-phase calculations.
authors.affiliation: School of Chemical Engineering, Ningxia University, Ningxia 210094, PR China; Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, PR China.
authors.forename: Tingting
authors.initials: T
authors.lastname: Tang
authors.forename: Guodong
authors.initials: G
authors.lastname: Tang
authors.forename: ShanShan
authors.initials: S
authors.lastname: Kou
authors.forename: Jianyin
authors.initials: J
authors.lastname: Zhao
authors.forename: Lance F
authors.initials: LF
authors.lastname: Culnane
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
mesh_terms: D004583:Electrons; D007093:Imidazoles / Q000737:chemistry*; D008958:Models, Molecular; D010618:Phenanthrolines / Q000737:chemistry*; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: C000589130:2-(1H-imidazo(4,5-f)(1,10)phenanthrolin-2-yl)phenol; D007093:Imidazoles; D010618:Phenanthrolines; D010636:Phenols
keywords: 2-(1H-Imidazo [4,5-ƒ][1,10] phenanthrolin-2-yl) phenol; Electronic spectra; Vibration spectra; X-ray diffraction technique