DFT study of the potential energy surfaces towards the searching of the stable self-assembled phthalocyanine dimers

Abstract

We have applied the density functional theory (DFT) to find stable dimeric structures on the potential energy surfaces (PESs) of slippage, tilting and rotation of the macrocycles of monohydroxy magnesium phthalocyanine complex. Gradual changing of a distance between Mg 2+ ions and oxygen atoms of the OH -groups, as well as the dihedral angles between the planes passing through the isoindoline nitrogen atoms of different macrocycles has allowed finding of six stable dimeric structures that differ from each other by the spatial arrangement of the macrocycles. The most stable structure was found for the dimer in which two equivalent low-symmetry phthalocyanine macrocycles are double fixed by the coordination bonds between the complexing metal ions and oxygen of the OH -groups. This result is in agreement with our earlier experimental data.