Nature of the Li---C bond in simple organolithium compounds: a transition operator-based MO electronegativity approach

Abstract

The nature of the lithium - carbon bond (Li---C) in some simple lithiated alkyl derivatives has been studied by using the direct theoretical approach of comparing the molecular orbital (MO) electronegativity corresponding to the two molecular fragments. The calculations of MO electronegativity have been carried out within the transition operator method by employing a recently proposed version of the INDO-MO model designed specifically to reproduce the vertical ionization potentials in the outer valence region. The Li---C bonding is found to depend mainly on the geometry and the electron acceptor substituents at the carbon atom. Molecular fragments are presented where the Li---C spans a range from nearly covalent to predominantly ionic bond.