Xα-SW-Rechnungen an Trimethylaluminium und Trimethylboran

Abstract

SCF Xα scattered wave calculations with tangent spheres have been performed for trimethylaluminium and trimethylborane. The HOMO (e´-symmetry) is found to be central atom-carbon bonding; the π-MOs contribute only little at aluminium and boron. The partial charges on the central atoms are positive (aluminium more positive than boron). Using the concept of the transition state, eigenvalues are obtained which compare with experimental ionization energies.