Theoretical investigation of the interaction between the metal phthalocyanine [MPc]a (M = Sc, Ti, and V; a = –1, 0, and +1) complexes and formaldehyde

Formaldehyde (FA, CH2 O) is one of the toxic volatile organic compounds that cause harmful effects on the human body. In this work, the interaction of FA gas with metal phthalocyanine (MPc) molecules was studied by employing density functional theory calculations. A variety of [MPc]a (M = Sc, Ti, and V; a = –1, 0, and +1) complexes were studied, and the electronic properties, interaction energies, and charge transfer properties of all of the studied molecules were systematically discussed. Among the studied complexes, the Sc and Ti phthalocyanines were more reactive toward the adsorption of FA gas.