CALCULATION OF MG+-LIGAND RELATIVE BINDING-ENERGIES

The calculated relative binding energies of 16 organic molecules to Mg+ are compared with experimental results where available. The geometries of the ligands and the Mg+-ligand complexes are optimized at the self-consistent field (SCF) level using a 6-31G* basis set. The Mg+ binding energies are evaluated using second-order perturbation theory and basis sets of triple-zeta quality augmented with two sets of polarization functions. This level of theory is calibrated against higher levels of theory for selected systems. The computed binding energies are accurate to about 2 kcal/mol.