Molecular Modeling, Geometry Optimization and Characterization of Bimetallic Complexes Derived from s-Indacene

Abstract

The molecular modeling, geometry optimization and characterization of bimetallic complexes derived from 4, 8-dimethyl-2, 6-diphenyl-1, 5-dihydro-s-indacene has been performed using semi empirical method. The three bimetallic complexes containing transition metals Fe, Ni and Fe-Ni were investigated. Namely, (Cp*Fe) 2 Ic', (Cp*Ni) 2 Ic', (Cp*Fe)Ic'(Cp*Ni). (Where Cp*=Pentamethyl-ƞ 5-cyclopentadienyl, Ic'=2, 6 diphenyl-4, 8-dimethyl-s-Indacene.) In these study geometrical parameters, vibrational frequencies, dipole moment and total energies were calculated by PM6, parametric method. The theoretical electronic (UV-Vis) spectrum calculated using TD-SCF (RPM6) in gas phase. The frontier orbital analyses measure the values of HOMO, LUMO energies and their energy gap. The calculated HOMO-LUMO energy gap show that charge transfer occurs within the molecule.