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Computational Studies Followed by Effect of Solvent Polarity and Salts on HOMO–LUMO Gap of 7-Hydroxy Coumarine Notabally Reflected by Absorption and Emission Spectra

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Abstract

7-Hydroxycoumarin’s FT-IR solid phase spectra were observed at 4000–400 cm−1. The spectra were analyzed in aspects of significant approaches. DFT was used to optimize the structure of the compound and its structural properties. The molecular properties were also determined by the HF/3-21G level. The bond lengths and bond angles were obtained by the computational study of the optimized geometry. The vibrational frequencies were determined in all these approaches, which were then matched to experimental frequencies, yielding an excellent agreement between measured and estimated frequency ranges. The UV–visible spectrum of 7HC was obtained and the electronic characteristics HOMO and LUMO energies were monitored by the time-dependent TD-DFT method. The spectral behavior of 7-Hydroxycoumarin was studied using fluorescence spectroscopy in a wide range of polar and non-polar solvents. Solvatochromic effect was observed in both the fluorescence and absorption spectra. The structural properties, energies, IR intensities, absorption wavelengths, and harmonic vibrational frequencies were compared with the obtainable experimental information of the molecule.

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Authors and Affiliations

  1. Department of Chemistry, Government College Women University, Faisalabad, Pakistan

    Sana Fatima & Sadia Asim

  2. Department of Chemistry, Government College University, Faisalabad, Pakistan

    Asim Mansha

Authors
  1. Sana Fatima
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  2. Asim Mansha
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  3. Sadia Asim
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Contributions

Concept and design of this article is collective contribution of all authors. They all read and approve the final manuscript of this research article. Sana Fatima long with Sadia Asim plays a vital role in material preparation, data collection, and analysis. All theoretical calculations were performed by Asim Mansha. The first draf of manuscript was written by Sana Fatima which was later refined by Sadia Asim and Asim Mansha.

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Correspondence to Sadia Asim.

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No animals or humans were involved in present study so it is not applicable for present case.

Conflict of Interest

The review article entitled “Computational studies followed by effect of solvent polarity and salts on HOMO–LUMO gap of 7-Hydroxy coumarine notabally reflected by absorption and emission spectra” is carried out with the financial help from Higher Education Commission, Pakistan (Project number: 9922). All the authors involved in the write up of this article do not have any conflict of Interest.

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Fatima, S., Mansha, A. & Asim, S. Computational Studies Followed by Effect of Solvent Polarity and Salts on HOMO–LUMO Gap of 7-Hydroxy Coumarine Notabally Reflected by Absorption and Emission Spectra. J Fluoresc 32, 2351–2362 (2022). https://doi.org/10.1007/s10895-022-03031-z

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