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Experimental and DFT studies on the vibrational and electronic spectra of 2-(4,5-phenyl-1H-imidazole-2-yl)-phenol

  • Spectroscopy of Atoms and Molecules
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Abstract

The compound 2-(4,5-phenyl-1H-imidazole-2-yl-phenol (PIP) 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 6-311++G** and LANL2DZ basis sets. Absorption UV-Vis experiments of PIP in CH3CH2OH solution reveal three maximum peaks at 245, 292 and 317 nm, which are in agreement with calculated electronic transitions using TD-B3LYP/6-311++G** in CH3CH2OH solution, and agree to the gas-phase calculations.

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Authors and Affiliations

  1. Huaiyin Advanced Vocational & Technical School of Health, Huai’an Jiangsu Province, 223300, P. R. China

    Yunfeng Ye & Guodong Tang

  2. Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai’an Jiangsu Province, 223300, P. R. China

    Guodong Tang, Tingting Tang, Jianyin Zhao & Yu Zhang

  3. UCB 215 Department of Chemistry and Biochemistry, University of Colorado at Boulder, CO, 80309, Boulder, USA

    Lance F. Culnane

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  1. Yunfeng Ye
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  2. Guodong Tang
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  3. Tingting Tang
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  4. Lance F. Culnane
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  5. Jianyin Zhao
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  6. Yu Zhang
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Correspondence to Guodong Tang.

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Ye, Y., Tang, G., Tang, T. et al. Experimental and DFT studies on the vibrational and electronic spectra of 2-(4,5-phenyl-1H-imidazole-2-yl)-phenol. Opt. Spectrosc. 118, 202–213 (2015). https://doi.org/10.1134/S0030400X15020228

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  • DOI: https://doi.org/10.1134/S0030400X15020228

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