Theoretical analysis of anthracene and its carbonyl and carboxyl derivatives using DFT and TD-DFT

Abstract

The geometric parameters characterization and ground state energies for anthracene and four of its derivatives which contained as substituents the carboxyl and carbonyl groups in the 9-position were calculated using Density Functional Theory (DFT). The excited state energies, as well as absorption wavelength, were computed using Time Dependent-Density Functional Theory (TD-DFT). For the emission wavelength the excited state geometry optimization was carried through the use of Hartree–Fock Configuration Interaction Singles (HF/CIS). After applying the HF/CIS we calculated the vertical energy calculations using TD-DFT. The theoretical data so obtained is compared with experimental data to achieve a better perspective. From our study, one of the more important conclusions is that these materials show characteristics which make them interesting for optical applications.