Synthesis, Characterization and DFT Study of Ti(IV) Phthalocyanines with Quinoline Groups

Abstract

The synthesis, characterization, and electronic properties of 4-((7-methoxyquinolin-4-yl)oxy), 4-(quinolin-2-ylthio), and 4-((7-(trifluoromethyl)quinolin-4-yl)thio) peripherally substituted oxo-titanium phthalocyanines are described for the first time. The structures of the compounds were determined by UV-Vis, FTIR, H-1 NMR, and MALDI-TOF mass spectrometry. Electronic spectra and molecular and electronic properties of compounds were calculated by Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods. Solvent effects on the electronic, geometric, and reactivity properties of the compounds were also investigated. Global and local reactivity in-dices and Molecular Electrostatic Potential surfaces of compounds were calculated. The reactivities and electronic struc-tures of molecules vary depending on the solvent and substituents. It has been found that the synthesized compounds can be used for different purposes such as dye-sensitized solar cells and photodynamic therapy applications