Enhanced AI+ binding energies of some azoles. A theoretical study of azole-X+ (X=Na,K,Al) complexes

Hartree-Fock calculations with the 3-21G (*) and 6-31G * basis have been performed to investigate the structure and energetics of Na + -, K + -, and Al + -azole complexes. Structures have been fully optimized at the 3-21G (*) level. The structures of azole-Al + complexes resemble closely those of the corresponding protonated species while those of Na + and K + complexes are similar to those found upon Li + association