Semi-empirical Investigation of Geometrical and Electronic Properties of Transition Metal-Phthalocyanines (metal=Co,Ni,Cu)

Abstract

Three transition metal-Phthalocyanines are investigated (metals= Co,Ni,Cu) using semiempirical methods. PM3 and ZINDO/S have been used because they maintain transition metal parameters. PM3 has been used for geometrical optimizations, while ZINDO/S has been used for single point calculations to predict the electronic energy states. The last one is showed better results for single point calculations while the former was better for geometrical optimizations. The symmetries reached were D4hforCuPc while it was D2h for CoPc and NiPc. The obtained bond lengths compared with reported experimental and more sophisticated theoretical methods values. The results were in good agreement. The obtained molecular orbital energies were of reasonable accuracies. Nevertheless, these methods are much faster when compared with expensive Ab-initio methods that need high performance expensive computers. Three dimensional plotting of electronic charge distributions and electrostatic potential isosurfaces have been plotted as well.