Alcami, M. published the artcileEnhanced aluminum(1+) binding energies of some azoles: a theoretical study of azole-X+ (X = Na, K, Al) complexes, Computed Properties of 63598-71-0, the publication is Journal of Physical Chemistry (1992), 96(7), 3022-9, database is CAplus.
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 Nevertheless, for Na+– and K+-bridged structures, when the azolic systems presents two neighbor nitrogens having lone pair electrons, are particularly stable with respect to Li+-bridged systems. This implies that Li+ vs Na+ (or K+) binding energies follow two different linear correlations. For these cases where Na+ and K+ are single coordinated a good linear correlation between their binding energies and the proton affinities is found. A similar behavior is observed when Al+ binding energies are considered. The former correlation obeys a quite simple electrostatic model, which is not fulfilled by Al+ association energies. Our topol. anal. of the complexes charge d. shows that the Al+-azole interaction has a nonnegligible covalent character, which involves the low-lying empty p orbitals of Al+. These interactions are responsible for the enhanced stability of some Al+ complexes, as for instance, Al+-imidazole, which presents a stability very close to that of the Li+-imidazole system.
Journal of Physical Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Computed Properties of 63598-71-0.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics