Electronic and photoelectronic properties of N-(5-indazolyl)-arylsulfonamides molecules: DFT / TD-DFT study

摘要

In the present work, we used theoretical methods of density functional theory DFT B3LYP/6-31G (d) to calculate the electronic properties of the six compounds based on N-(5-indazolyl)-arylsulfonamides. Some of these parameters are very interesting in the photovoltaic field, such as, energies of HOMO (EHOMO), Energies of LUMO (ELUMO) and Egap. We explored our results in the determination of organic molecules electronic and photo-electronic through the use of TD-DFT/B3LYP/6-31G (d), indeed the object was to determine the molecules wavelengths, trace the visible, ultra-violet spectrum and determine the transition states. The established results and the elaborated properties show that these molecules would be so efficient in the photovoltaic field.