Investigation of bipyrimidine based heteroleptic metal phosphine chromophores by theoretical and electrochemical methods

In this study, bipyrimidine based complexes were examined by theoretical and electrochemical methods. The choice of primidine and metal-containing compounds is due to the wide range of application areas. The theoretical calculations of the complexes were performed by using Gaussian 09W package program. The highest occupation molecular orbital (HOMO) and lowest unoccupation orbital (LUMO) energies and band gaps were calculated by DFT (B3LYP) method. The electrochemical properties of the compounds were determined by cyclic voltammetry technique. As a result, HOMO and LUMO energies, which were calculated theoretically and experimentally, were close to each other. The band energies determined from the HOMO / LUMO energy differences of the synthesized metal complexes correspond to the visible region in the range of 1.7 eV and 3.0 eV (red-purple). It supports the results obtained by the color of the compounds.