Simulation et caractérisation des propriétés physico-chimiques des matériaux organiques

Abstract

The devSimulation et caractérisation des propriétéSimulation et caractérisation des propriétés physico-chimiques des matériaux organiquess physico-chimiques des matériaux organiqueselopment of new organic materials for possible use in several industrial applications as alternative non expensive and green material is a great challenge in recent years. The prediction of the physical and chemical properties of molecules is plausible using different theoretical models and theories through computational resources. In this work, we have studied theoretically the linear and non-linear optical, physical and chemical properties of some quinoline derivatives within DFT method through PBE/6- 311G++(d, p) theoretical level. The description of linear optical properties has been performed in terms of the polarizability < α > and the polarizability anisotropy < ∆α > , while for the non-linear optical properties in terms the first hyperpolarizability βtot, in which they were calculated using COSMO model in DMSO solvent. The physical andSummary vi chemical properties have been analysed in terms of gap energy and global reactivity descriptors which were calculated from the frontier molecular orbitals energies. Other structural properties were also evaluated such as electronic distribution using QTAIM and molecular electron potential analyses. The obtained results indicate that these quinoline derivatives may be considered as a semiconductor organic materials, making the 6-amino-2-formyl–quinoline derivative as a promising green energy organic material for possible future using as alternative organic photovoltaic material in solar cells and other nonlinear optical applications.