Document Type : Original Research Article

Authors

• Amir Hossein Rasouli Amirabadi ¹
• Mahmoud Mirzaei ²

¹ Isfahan Pharmacy Students' Research Committee

² Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

Abstract

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.

Graphical Abstract

Keywords

• Porphrazine
• photosensitizer
• Density Functional Theory
• photodynamic therapy