ES22-Fankam

Author: Fankam Fankam, Jean Baptiste - University of Yaounde 1, Cameroon

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

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 value of first order molecular hyperpolarizability and dipole 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 and also a promising antimalaria and corona virus drugs.

Other authors: Geh Wilson, Ejuh & University of Bamenda, Cameroon