摘要：

Hartree-Fock (HF) and Density Functional Theory (DFT) were used to investigate the structural, optoelectronic, thermodynamic and nonlinear optical properties of two styrylquinoline monomers; the virgin styrylquinoline monomer (M1) and the derivative monomer (M2) with the NO 2 group. The results show that these two materials have good optoelectronic properties with respect to very high electric fields in particular from 3.50×10 9 Vm - 1 up to 5.52×10 9 Vm 1 . In addition, the substitution of the H atom by the nitro group induces an increase in both ionization potential and electronic affinity, as well as a reduction in the fundamental electronic gap. The energy gap value of 3.82eV for M1 and of 3.43eV of M2, allows us to conclude that our molecules are semiconductors and find applications in the design of solar cells. The determination of thermodynamic properties has revealed thermodynamically stable materials with significant reactivity that are suitable for reactions with other compounds. Further, the high values of linear and nonlinear optical properties led us to conclude that these materials have very good linear and nonlinear optical properties and therefore can be used in telecommunication and signal processing.

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