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Ground and Excited State Dipole Moments of Metformin Hydrochloride using Solvatochromic Effects and Density Functional Theory

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Abstract

In this research, the ground (µg) and excited (µe) state dipole moments of metformin hydrochlorides were determined using Lippert-Mataga, Bakhshiev's, Kawski-Chamma-Viallet, and Reichardt models from fluorescence emission and UV-Vis absorption spectra in various solvents. From solvatochromic effects the calculated excited (µe ) dipole moment of metformin hydrochloride were, 8.55 D, 8.34 D, 6.08 D, and 6.40 D using the Lippert-Mataga, Bakhshiev's, Kawski-Chamma-Viallet and Reichardt models respectively. The results also indicated that the dipole moment at the ground state is smaller than the excited state. This is due to solvent polarity having a stronger effect on fluorescence emission than absorption spectra. Similarly, from density functional theory, the calculated ground and excited states dipole moments of metformin hydrochloride using (DFT-B3LYP- 3-21+G*(μg = 10.02 D and μe = 11.94 D), DFT-B3LYP- 6-31+G (d, p) (μg = 8.44 D and μe = 10.87 D), and DFT-B3LYP- 6-311+G (d, p) (μg = 8.24 D and μe = 18.74 D)) analyzed by Gaussian 09W. From the optimized geometry of the molecule, the HOMO-LUMO energy band gap of metformin hydrochloride were computed using DFT [DFT-B3LYP- 3-21+G*(5.51 eV), DFT-B3LYP- 6-31+G (d, p) (5.66 eV), and DFT-B3LYP- 6-311+G (d, p) (5.70 eV)] respectively.

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Acknowledgments

The authors acknowledge Adama Science and Technology University for its support during this research work.

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Authors and Affiliations

  1. Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, PO Box 1888, Adama, Ethiopia

    Semahegn Asemare, Abebe Belay, Alemu Kebede & Umer Sherfedin

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  1. Semahegn Asemare
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Contributions

Semahegn Asemare: Conceptualization, Analysis, Writing & editing, Writing original draft of manuscript. Abebe Belay: Conceptualization, give resources, Supervision, Reviewing & editing manuscript. Alemu Kebede: Supervision, Reviewing & editing manuscript. Umer Sherfedin: Reviewing & editing manuscript.

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Correspondence to Semahegn Asemare or Abebe Belay.

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Asemare, S., Belay, A., Kebede, A. et al. Ground and Excited State Dipole Moments of Metformin Hydrochloride using Solvatochromic Effects and Density Functional Theory. J Fluoresc 34, 1207–1217 (2024). https://doi.org/10.1007/s10895-023-03355-4

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