Theoretical studies on the ground states in M(terpyridine)22+andM(n-butyl-phenylterpyridine)22+ (MÂ =Â Fe, Ru, Os) and excited states in Ru(terpyridine)22+ using density functional theory

Density functional theory were applied to investigate the molecular structure, electronic structure and relative photochemistry properties of M(terpyridine)22+(M(tpy)22+) and M(n-butyl-phenylterpyridine)22+(M(B-ptpy)22+)(M=Fe,Ru,Os). The trends of the center ionic effects and the introduction of electron-donating groups on the electronic structure and chemical stabilities have been investigated in detail.