Experimental and DFT studies on the vibrational and electronic spectra of 2-(1H-Imidazo [4,5-ƒ][1,10]phenanthrolin-2-yl)phenol

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 117; pp. 144 - 151
• Main Authors: Tang, Tingting, Tang, Guodong, Kou, ShanShan, Zhao, Jianyin, Culnane, Lance F., Zhang, Yu
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 03.01.2014
• Subjects: 2-(1H-Imidazo [4,5-ƒ][1,10] phenanthrolin-2-yl) phenol; Electronic spectra; Electrons; Imidazoles - chemistry; Models, Molecular; Phenanthrolines - chemistry; Phenols - chemistry; Quantum Theory; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Thermodynamics; Vibration; Vibration spectra; X-Ray Diffraction; X-ray diffraction technique; X-ray diffraction technique; 2-(1H-Imidazo [4,5-ƒ][1,10] phenanthrolin-2-yl) phenol; Vibration spectra; Electronic spectra
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2013.07.108

•The compound IPP was synthesized, structure was determined by X-ray diffraction.•The structure, vibration and electronic spectra of the title had been studied.•The calculated results and the experimental values agreed well. 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 335.0nm, 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.