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Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5-dibromo-2, 7dinitro- fluorescein

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Abstract

In this article, we have investigated the structural analysis, thermodynamics, nonlinear properties and vibrational analysis of 4′,5′-dibromo-2′,7′-dinitro-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthan]-3-one. We used the restricted Hartree–Fock and density functional theory (PBE1PBE, MPW1PW91, B3PW91 and B3LYP) approach to calculate the optimized parameters such as; dipole moment, average polarizability, anisotropic polarizability, first order molecular hyperpolarizability, electric susceptibility, linear refractive index, dielectric constant, energy band gap, Zero-point vibrational energy, total electronic energy, Gibbs free energy, Enthalpy, molar heat capacity at constant volume and Entropy with cc-pVDZ basis set. In addition, we also computed IR and Raman spectra. Our results show that this molecule have potential applications as linear and nonlinear optical material. Due to the large first order molecular hyperpolarizability of this molecule, we think that the molecule eosin B has potential applications in the field of optoelectronics. This can be a promising material for optical applications.

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Acknowledgements

We are thankful to the Council of Scientific and Industrial Research (CSIR), India for financial support through Emeritus Professor Scheme (Grant No. 21(0582)/03/EMR-II) to Prof. A.N. Singh of the Physics Department, Bahamas Hindu University, India which enabled him to purchase the Gaussian Software. We are most grateful to late Emeritus Prof. A.N. Singh for donating this software to my supervisor Prof. Geh Wilson Ejuh.

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  1. Department of Physics, Faculty of Science, University of Yaounde I, P.O. Box 812, Yaounde, Cameroon

    J. B. Fankam & J. M. B. Ndjaka

  2. Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, University of Bamenda, P.O. Box 39, Bambili, Cameroon

    Geh Wilson Ejuh

  3. Department of General and Scientific Studies, IUT-FV, University of Dschang, P.O. Box 134, Bandjoun, Cameroon

    Geh Wilson Ejuh

  4. Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon

    F. Tchangnwa Nya

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  1. J. B. Fankam
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Fankam, J.B., Ejuh, G.W., Tchangnwa Nya, F. et al. Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5-dibromo-2, 7dinitro- fluorescein. Opt Quant Electron 52, 292 (2020). https://doi.org/10.1007/s11082-020-02396-4

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