Computational nanochemistry report of the molecular structure, properties and chemical reactivity of pheophorbide a

Abstract

The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Pheophorbide A molecule. Besides the determination of the molecular structures, the UV–Vis spectra has been computed using TD-DFT in the presence of a solvent and the results compared con the experimental data available. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans’ theorem approximation have been performed in order to check for the validity of the last procedure.