Modeling of the spatial and electronic structure and the dipole moment of titanocene dicarboranyl

Abstract

The performance of modern density functional theory methods in predicting the geometry of a structurally complex titanocene bearing carboranyl σ-ligands is assessed. For comparison, ab initio Hartree—Fock calculations were carried out. The majority of the computational methods considered were shown to reproduce the experimentally obtained crystal structure of the compound with good accuracy. The electric dipole moment of the metal complex in the ground electronic state, as well as the composition and energies of its frontier molecular orbitals were evaluated.