LAUSR

Abstract This investigation reports the molecular properties of magnesium and scandium phthalocyanines, substituted with different functional groups such as methyl (CH3), hydroxyl (OH), amine (NH2), carboxyl (COOH) and aldehyde (CHO) using DFT method. The structure reveals that substituted Mg-Pc possess planar configuration in which the Mg atom lies along the Pc plane while the substituted Sc-Pc acquires shuttlecock structure where Sc protrudes out of the Pc plane. Substituted Mg-Pcs are more stable when compared to substituted Sc-Pcs and functionalization plays an important role in enhancing the molecular properties of M-Pcs. Substitution of amine, hydroxyl and methyl groups renders electron donating character while the carboxyl and aldehyde substitutions make M-Pcs electron acceptors, respectively. The HOMO-LUMO gap character in substituted M-Pcs implies their utilization in the area of organic solar cells and gas capturing applications.