Energy-Resolved Collision-Induced Dissociation of 1,10-Phenanthroline Complexes of the Late First-Row Divalent Transition Metal Cations: Determination of the Third Sequential Binding Energies

摘要

The dominant dissociation pathway for all M~(2+)(Phen)_3 complexes is loss of an intact Phen ligand The sequential BDEs computed using B3LYP, BHandHLYP, and M06 levels of theory are highly parallel, but differ in absolute magnitude: M06 > BHandHLYP > B3LYP Very good agreement between B3LYP theoretically calculated and TCID experimentally determined values Strength of binding depends on the electron configuration of the metal cation Charge of the metal cation (oxidation state) is the dominant contributing factor to the differences in the strength of binding between M~(2+) and M~+ complexes