A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO

Ruthenium(II) and Iridium(III) polypyridyl complexes have been intensively investigated due to their use in energy conversion and light-emitting devices and materials for non-linear optics. Quantum mechanical computer simulations of molecules and materials have become increasingly popular in the scientific community. Along with experimental investigations, such computational analyses can provide complementary information on the electronic and optical properties of transition metal compounds of interest for optoelectronic applications. Here, we provide a unified review of recent work carried out on computational investigations of a large series of Ruthenium(II) and Iridium(III) polypyridyl complexes, discussing the relations between their electronic structure and optical properties and their device functioning. Our results, obtained for vastly different systems, allow us to trace some general conclusions concerning the modeling of these transition metal complexes, casting the bases for the computational design and screening, even before their synthesis, of new and more efficient transition metal complexes for photonics applications.