Estudio teórico de las transiciones electrónicas de sistemas porficénicos y azaporficénicos de interés para la Terapia Fotodinámica (PDT)

Time Dependent Density Functional Theory, (TDDFT) methods are used to calculate the electronic spectra of porphycenes and azaporphycenes and to evaluate the anticipated bathochromic effect due to peripheral substitution and nitrogen inclusion in the macrocicle. In order to validate the computational procedure we propose a new family of photosensitizers to be synthesized and tested that are expected to be good drug candidates in Photodynamic Therapy.