Photosensitizing properties for porphyrazine and some derivatives

We have investigated photosensitizing properties for porphrazine and eleven of its related derivatives based on time-dependent density functional theory (TD-DFT) calculations. The modles have been divided into two categories based on the existence of CN functional group in one category but not in the other one. The other functional groups include H, CH3, F, CF3, C6H5, and C6F5 counterparts. The results indicated that the CN group could moderate the molecular level energy properties in which the required absorption wavelengths are more similar to each other in the CN included models in comparison with the other models. The numbers of generated 1O2 molecules are almost around one and some, in which the numbers are slightly changed for the models based on the required absorption wavelengths. It has been shown with the current results that the chemicals could be used with safer wavelength regions for applications on living tissues based on their dominant functional groups.