Lanthanide Based Benzimidazole Metal Complexes

Lanthanide atoms incorporated organic ligands are widely investigated for opto-electronic, high density data storage and bio-probe applications. But the consideration of these complexes for nonlinear optical application is largely unexplored field. In the present work, benzimidazole based lanthanide metal complexes are studied using semiempirical sparkle/RM1 calculations. The complexes are found to exhibit similar ground state properties. The excited state properties are studied using ZINDO/S formalism and the complexes are found to have three types of excited states. All the complexes shows good nonlinear optical values, especially, their second hyperpolarizabillity values are ten times larger than the transition metal complexes of bis-benzimidazole.