Theoretical study on the electronic, optoelectronic, linear and non linear optical properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine

We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine using time-dependent density functional theory TD-DFT (TD-wB97XD, TD-B3LYP, TD-LSDA and TD-CCSD(T)). We quantified the effect of substitution of hydrogen atoms with Chlorine for a series of molecular properties relevant for molecular electronics and photonics. Results obtained with TD-B3LYP and TD-CCSD(T) are closer to experimental results reported in literature for Coronene substituted with Chlorine. Second hyperpolarizability ( γ av ) values show that the molecules have very good optoelectronic, linear and non linear optical properties. E g show that the molecules may have semiconductors properties and hence have applications in photonic, electronic and optoelectronic devices.