Photo-electronic Computational study of 2- (aryl) -2- (7 (4) - (arylsulfonyl) oxime-1-ethyl-1H-indazol-4-ylidene acetonitrile molecules: DFT and TD-DFT study

Abstract

In this paper, we used theoretical methods density functional theory to determine the properties of the seven organic molecules based on 2-(aryl)-2-(7(4) -(arylsulfonyl) oxime-1-ethyl-1H-indazol-4-ylidene) acetonitrile. These photo-electronic parameters are very interesting in the photovoltaic field. Such as, energies of High Occupied Molecular Orbitals, Energies of Low Occupied Molecular Orbitals and energy of gap. We explored our results in the determination of electronic and photo-electronic properties of these studies molecules using Time-Dependent Density Functional Theory, indeed the object was to determine the molecules wavelengths, as far as trace the visible ultra-violet spectrum and determine the transition states in the last step. The established results and the elaborated properties shown throughout the document the importance of these molecules especially in photovoltaic fields.