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Rotational Diffusion Dynamics of Fluorescein Derivatives in Binary Mixtures of Solvents: An Experimental and Computational Study

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Abstract

With a view to understand the nature of solute solvent interactions, rotational reorientation times (τr) of three medium sized dipolar laser dyes viz., dichlorofluorescein (DCF), sodium fluorescein (SF) and kiton red (KR) in two binary mixtures namely, aqueous-DMSO and aqueous-1-propanol have been determined employing steady state fluorescence depolarization technique. The experimental results are analyzed in the light of SED hydrodynamic and of Gierer and Wirtz (GW) and Dote, Kivelson and Schwartz (DKS) quasihydrodynamic models. Rotational reorientation times (τr) are plotted as function of viscosity (η) on the binary solvent mixtures. An interesting hook shaped profile is observed in both the binary mixtures of solvents that is likely to shed light on solute-solvent interactions. Further, theoretical study has been carried out using Gaussian 09 software. The optimized geometry, HOMO-LUMO, energy gap and molecular electron potential map (MEPM) were extracted from DFT/B3LYP 6-311g(d) basis set. The hyper conjugation or intra-molecular delocalization was estimated from NBO analysis. Strong interactions were observed between nO33→σ*C31, πN38→σ*C12 and πO32→π*(C31- O33) with E(2) energies of 203.58, 121.89 and 39.92 kJ/mol for SF, KR and DCF.

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Acknowledgement

The authors gratefully acknowledge the financial support from the University Grants Commission, New Delhi under CPEPA (No.8-2/2008(NS/PE)) and DSA (Phase-III) grant sanctioned to Physics Department. One of the authors (Ms. Shrikrupa K.Chavan) is grateful to Karnatak University for the award of University Research Studentship. Authors thank the University Scientific Instrumentation Centre, Karnatak University for some spectral measurements.

Funding

The authors thank the University Grants Commission, New Delhi, India for financial support.

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Authors and Affiliations

  1. Laser Spectroscopy Programme and CPEPA, Department of Physics, Karnatak University, Dharwad, 580003, India

    Shivaraj A. Patil, Shrikrupa K. Chavan & Sanjeev R. Inamdar

  2. J.S.S. Banashankari Arts, Commerce & Shantikumar Gubbi Science College, Dharwad, 580004, India

    Nagachandra K.H.

  3. A.B.B. Corporate Research, Forskargrand 7, Vasteras, 72178, Sweden

    James R. Mannekutla

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  1. Shivaraj A. Patil
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  2. Nagachandra K.H.
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  3. James R. Mannekutla
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  4. Shrikrupa K. Chavan
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  5. Sanjeev R. Inamdar
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Contributions

Shivaraj Patil: Investigation, Data curation, Validation, Writing- original draft, Software, Validation. Nagachandra K.H.: Investigation, Data curation, Validation. James R. Mannekutla: Investigation, Data curation, Validation. Shrikrupa K. Chavan: Investigation, Software, Data curation, Validation. Sanjeev R. Inamdar: Conceptualization, Visualization, Resources, Supervision, Writing - review & editing.

Corresponding author

Correspondence to Sanjeev R. Inamdar.

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Patil, S.A., K.H., N., Mannekutla, J.R. et al. Rotational Diffusion Dynamics of Fluorescein Derivatives in Binary Mixtures of Solvents: An Experimental and Computational Study. J Fluoresc 32, 647–659 (2022). https://doi.org/10.1007/s10895-021-02878-y

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  • DOI: https://doi.org/10.1007/s10895-021-02878-y

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