Computational Study of Supramolecular Bis-porphyrin “Molecular Tweezers”

摘要

A computational study of a series of space separated bis-porphyrin “molecular tweezers” using semiempirical (AM1) and DFT (B3LYP and PBE1PBE) methods has been carried out. It was found that polynorbornane bis-porphyrin systems are significantly less rigid than previously thought. The variation of the metal–metal separation distance between the two porphyrin centers does not cause a significant energy change thus enabling these molecules to easily adjust to the optimal coordination distance required for complexation by various bidentate 4-pyridyl ligands inside the cavity of these “tweezers”.