A theoretical Study of the Possibility of synthesizing Some Organic Selenium Derivatives and Verifying Their Stability by Using the Density fFnctional Theory DFT/B3LYP

Abstract

In this paper, we conducted a structural and spectral study using the density functional theory (DFT/B3LYP) for some organic selenium compounds to find out the most stable electronic structure, and to make use of infrared spectroscopy to determine the bonding sites of Se with the rest of the atoms, and ultraviolet spectroscopy to determine the maximum wavelength λ_max. This theoretical study in will  be benefited from later by comparing it with the experimental results.