Regensburg 2019 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Poster session I
MM 12.9: Poster
Montag, 1. April 2019, 19:15–20:45, Poster C
the structural, thermodynamics, nonlinear properties and vibrational analysis of 4',5'-dibromo-2',7'-dinitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate — •Jean Baptiste Famkam Fankam1, Jean Mari Bienvevu Ndjaka1, and Jeh Wilson Geh2 — 1University of Yaounde I, Yaounde, Cameroon — 2National Higher Polytechnic Institute, University of Bamenda, Bamenda, Cameroon
This review gives an overview concerning the structural, thermodynamics, nonlinear properties and Vibrational analysis of 4',5'-dibromo-2',7'-dinitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate which has been theoretically studied. We used the RHF and DFT (PBE1PBE, MPW1PW91, B3PW91 and B3LYP) approach to calculate the optimized parameters, Dipole moment **, average polarizability *α*, anisotropy ***, first hyperpolarizabilitiesβ, the zero-point vibrational energy ZPVE, sum of electronic energy without zero-point correction Eelec, with zero-point correction E0, with thermal energy E, with enthalpies H, with free energies G, contribution of thermal energy correction Ethermal, molar heat capacity at constant volume Cv and entropy S with cc-pVDZ basis set. In addition, we also computed IR and Raman activity spectrum. Our results suggest that this molecule have potential applications as linear and nonlinear optical materials. In spite of the large hyperpolarizability of this molecule, we are optimistic that this molecule has a potential application in the *eld of optoelectronic and medicine. This can be a promising material for optical limiting applications.