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An Experimental and Computational Study of 2-(3-Oxo-3H-benzo[f] chromen-1-ylmethoxy)-Benzoic Acid Methyl Ester

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Abstract

The various methods for studying polarities are based on the use of probe molecules, whose molecular spectral profile is significantly affected by the polarity of the medium. The absorption and emission spectra and dipole moments (µ g and µ e) of 2-(3-oxo-3H-benzo[f]chromen-1-ylmethoxy)-benzoic acid methyl ester (2BME) are studied in solvents of different polarities at room temperature. The determination of dipole moments by solvatochromic shift using various relations and the change in dipole moment (Δµ) were determined using Stokes shift with the variation of the solvent polarity parameter (E NT ). The value of µ e greater than µ g indicating that the probe is more polar in the higher state. DFT and TDDFT theoretical analysis of dipole moment in the vacuum and with solvent, solvent accessible surface (SAS) and molecular electrostatic potential (MEP) are also performed.

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Acknowledgements

The author Y.F. Nadaf thankful to University Grant Commission New Delhi, India, for financial assistance. YFN thankful to Dr. G. Sriprakash. MSCW for fruitful discussion. Also thankful are Mohamed Zikriya and Pramod A.G. Research Scholars Bangalore University, Bengaluru.

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Authors and Affiliations

  1. P.G. Department of Physics, Jnanabharathi campus, Bangalore University, Bengaluru, 560056, India

    C. G. Renuka

  2. P.G. Department of Chemistry, Central College Campus, Bangalore University, Bengaluru, 560001, India

    K. Shivashankar & P. Boregowda

  3. Department of Physics and Research Center, Maharani Science College for Women, Bengaluru, 560056, India

    S. S. Bellad & Y. F. Nadaf

  4. Department of Physics, BMSIT Basavanagudi, Bengaluru, 560056, India

    M. V. Muregendrappa

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  1. C. G. Renuka
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  2. K. Shivashankar
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Renuka, C.G., Shivashankar, K., Boregowda, P. et al. An Experimental and Computational Study of 2-(3-Oxo-3H-benzo[f] chromen-1-ylmethoxy)-Benzoic Acid Methyl Ester. J Solution Chem 46, 1535–1555 (2017). https://doi.org/10.1007/s10953-017-0661-4

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