Calculations of Bond Dissociation Energies. New Select Applications of an Old Method

Abstract

Application of Sanderson's definition of electronegativity as stability ratios (SRs), which BE = [E(i) + E(DA)] (IC) + E(cov) had been applied in the past to a wide variety of organic and nontransitional metal inorganic compounds with very good success, has been revived, modified so as to be applied to any types of molecules, including those containing transition metals, lanthanides, and actinides. This paper is limited to a demonstration of the method which is applied to a few metal cyclopentadienyl compounds, plus specific emphasis on the U(III) metallocene (CpSiMe(3))(3)U-AlCp* recently prepared by Arnold and co-workers having no experimental bond energies available. It is shown that computed bond energies of pertinent metallocyclopentadieneyls are in excellent agreement with the available experimental data. Calculated bond energies for all essential bonds in the uranium metallocene cited above are provided together with a further analysis of the bonding and magnetic properties of this unique compound.