An investigation into the electronic structure of light-harvesting macrocycles using UV-Vis and MCD spectroscopy as well as DFT and TDDFT computational methods

Abstract

An electronic structure investigation was done on three separate types of light-harvesting macrocycles using UV-visible (UV-vis) and magnetic circular dichroism (MCD) spectroscopy as well as density functional theory (DFT) and time-dependent DFT (TDDFT) computational methods. The choice of the macrocycle compounds was such that a large range of non-traditional porphyrin analogues was covered including subpthalocyanines, corroles, and reduced porphyrins. It has been found that small changes in structure of these result in large changes in the optical and redox properties of these compounds.