Phthalocyanine Photosensitizers Generate Reactive Oxygen

Two aspects are focused in the research paper:Part1: Gaussian03quantum chemistry calculation software was utilized tocalculate the theoretically study on the configuration of the four amino cobaltphthalocyanine, frontier molecular orbital theory, infrared spectroscopy and UV-visibleabsorption spectra by the density functional method.First of all, the phthalocyanine optimization and frequency analyses of fourconfiguration structures of four amino cobalt on the B3LYP/3-21G*level help to findout the configurations of the isomer> XZ and the isomer> XZ, whose stable order isX-Y, due to comparing total energy, thermodynamic stability and the band gap. In theadditionally, isomer configuration of the most stable X-Y was studied in frontiermolecular orbital theory. The result illustrates that the highest occupied molecularorbital (HOMO) of the four amino cobalt phthalocyanine is mainly contributed carbonatoms and nitrogen atoms, the lowest unoccupied molecular orbital (LUMO) is mainlyconsisted of carbon atoms, nitrogen atoms and Co atoms contribution.Secondly, density functional method B3LYP/3-21G*method was used to calculatethe infrared spectrum of4-amino-cobalt phthalocyanine. Good result comes out fromvibration band of amino cobalt phthalocyanine experimental peaks and the calculatingpeak. Fortunately, the correlation is very good, as those fitting curve of the correlationcoefficient is0.99807in the frequency range between400cm-1and3600cm-1. Moreover,system error is small because the intercept of the linear regression is13.63727and1.00673on slope,0.9614on frequency correction factor are suitable.Finally, on the density functional method B3LYP/3-21G*level, the TD-DFTmethod is experimented to imitate the UV-visible absorption spectrum of four aminocobalt phthalocyanine. So those absorption peaks error is very small, two characteristic bands show at321.41nm (B band) and709.92nm (Q band) respectively, which are at324.98nm and709.94nm in the experiment.Part2: By the oxidation-extraction spectrophotometric method, the reactiveoxygen species production from4-amino-cobalt phthalocyanine photosensitizers wasstudied.Initially, it found out the effect of five factors of Illumination time study,photosensitizer quality, light intensity, reaction mode and pH on the four amino cobaltphthalocyanine produce reactive oxygen species. Last but not least, four factors andthree levels of orthogonal experiment were designed. In the result, in the50mL systemsolution, exposure time of all impacts to four amino-cobalt phthalocyanine reactiveoxygen species is obvious and the best lighting time is25min. The best amino cobaltphthalocyanine dosage is5mg, as when the quality of the photosensitizer is excessivelylarge, the turbidity of the solution increases while the light transmittance decreased, andphotocatalytic capacity decreased due to easy aggregation in solution, so that the activeoxygen decline in the relative yield. The best reaction way is magnetic stirring. PHaffects extremely on the four amino cobalt phthalocyanine produce reactive oxygenspecies and the optimal pH is4. The order of the affect factors of amino cobaltphthalocyanine reactive oxygen from high to low is pH> light intensity> Time>photosensitizer quality.