Substituent effect on the photoinduced geometrical changes of Cu(I)Phen2

This paper analyzes the substituent effect (SE) on the photo-physical process of bis-1,10-phenanthroline copper(I) complexes to provide information that may eventually be useful in designing molecular machines based on this metal. This metal complex’s ground and excited states were calculated, including the vertical, adiabatic, and intersystem crossing points (ISCP). Ab Initio Molecular Dynamics was used to find the time when the ISCP appears. The integrated properties of electron density allowed to detection of SE on the metal-ligand electron transfer and the dihedral angle between the ligands. The properties of the atomic graph permitted the analysis of SE on the equatorial coordination sites.