Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex

Studing metal complexes of organic molecules has attracted great attention to explore the mechanisms charge transfer through organometallic single molecules. In this work, we investigate optoelectronic properties diphenyl - bipyridine coordination chloride transition complex. By varying in group Co, Cu, Fe, Mg, Ru and Zn atoms, demonstrate ability manipulate optical electronic system. Density function theory (DFT) calculations with B3LYP functional are used determine metallo-molecules, including ionization potential, affinity, energy gap, electronegativity, hardness, softness, dipole moment. To understand performance systems, consider their absorption spectra ultraviolet infrared regions, framework time-dependent DFT. We argue that six metallic atoms have tune complex