Photodynamic therapy (PDT): Theoretical study of porphycene and azaporphycene electronic transitions
Rey, O × Nonell, S Borrell, JI Borros, S Colominas, C Rubio, N Sanchez-Garcia, D Teixido, J #
Afinidad vol:62 issue:519 pages:439-447
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.