Theoretical Studies on Reactivity Indices, Electronic, Optical and Thermodynamics Properties of Pentacene-Tetrapyrrole Derivatives using DFT Method

A detailed theoretical analysis of the electronic properties, reactivity indices, optical and thermodynamic properties of pentacene-tetrapyrrole (PTP) molecules utilizing the DFT and TD-DFT methods at 6-311(d,p) basis set is conducted. The thermodynamic properties and molecule electrostatic potential were computed using the DFT/B3LYP/6-311(d,p) technique. The electronic properties, reactivity indices and optical properties were determined using the TD-DFT/6-311(d,p) at several functionals: B3LYP, CAM-B3LYP, B3PW91, PBEPBE and WB97XD. The change in electronic properties, reactivity indices, optical and thermodynamic properties were also investigated with variation in the position of the –NH group at the pentacene’s periphery from inward to outward and central benzene ring of pentacene with nitrogen containing cyclic rings such as pyrrole in pentacene-tetrapyrrole derivatives.