Estudo teórico da adsorção do gicerol e dos gases NO2, NC, O2 e H2 com a fitalocianina de alumínio e de magnésio com possíveis aplicações tecnológicas

Abstract

The search for new materials with potential technological and pharmacological applications is taking more space on the scientific scenario. Due to its chemical and physical properties, the phthalocyanines form a group of molecules with great potential for technological and pharmacological applications. In this context, one of the aims of this dissertation was to explore, from the theoretical point of view, the possibility to use the aluminum phthalocyanine (AlPc) as catalyst in the conversion of glycerol into monohydric alcohols. This reaction has great industrial meaning, because the reaction of transesterification for the biodiesel synthesis produces large quantities of glycerol without market for immediate consumption. The conversion of the glycerol into monohydric alcohols makes easy the process of biodiesel purification and, additionally, the alcohols produced can be used in the transesterification reaction. The second part of this dissertation studies, theoretically, the interaction of the gases NO2, NO, O2 and H2 with the aluminum and magnesium phthalocyanines. The NO is a molecule that has great biological activity. However, it is very reactive and needs a substance that carries it through the organism. The calculation results show that AlPc and MgPc have potential to be used as NO carrier in living organisms. The results show also that the aluminum and magnesium phthalocyanines can be used in the developing chemical sensors for the gases NO2 and O2, and there is possibility to produce singlet oxygen that can be used to treat some types of cancers. In this work, all calculations were performed at DFT/B3LYP/6-31G level of theory using the Gaussian 03 suite of programs.