Extended-Hückel-Theory and Lattice-Energy-Theory Investigation of Diboron Tetrachloride, B2Cl4

Abstract

An extended‐Hückel‐theory investigation of the electronic structure of molecular B₂Cl₄ shows the staggered form to be more stable than the eclipsed form by 1.1 kcal/mole, as compared with the experimental value of 1.7±0.6 kcal/mole. The same method fails to predict intermolecular binding in crystalline B₂Cl₄, as expected; but lattice‐energy theory gives a reasonable binding energy for the known eclipsed crystalline form and shows this form to be more stable than either of two assumed staggered crystalline forms.