Theoretical Investigations of the Properties of Some Dy-Porphyrins

Porphyrins are a class of naturally occurring intensely colored compounds (ranging in color from red to violet) with a macrocyclic structure. Both as free base and containing a central metal (metalloporphyrins), they have found various applications in pharmaceutical and medical fields. One of the most important properties of these compounds is represented by their tunable properties, given the various metals and substituents that can be employed. The present study dealt with the investigation, by means of computational chemistry, of the energetic and geometric properties of a series of proposed Dy(III)-porphyrins. The influence of various substituents grafted off the porphyrin macrocycle is discussed as a function of the calculated properties, like the frontier molecular orbitals energies, molecular area and volume, polarizability, and polar surface area.