Document Type : Original Research Article
1 Isfahan Pharmacy Students' Research Committee
2 Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
Time-dependent density functional theory (TD-DFT) calculations were performed to study photosensitizing properties for porphrazine and eleven of its related derivatives. Two model categories have been considered based on the existence of CN functional group in addition to the other functional groups; H, CH3, F, CF3, C6H5, and C6F5. The CN group could moderate the molecular level energy properties in which the required absorption wavelengths were almost similar in the models. The numbers of the generated 1O2 molecules are almost around one and some others, in which the numbers are slightly changed for the models based on the required absorption wavelengths. As a final remark, the chemicals could be used with safer wavelength regions for applications on living tissues based on their dominant functional groups.