Alcami, M. published the artcileA molecular orbital study of azole-lithium(1+) complexes, HPLC of Formula: 63598-71-0, the publication is Journal of Physical Chemistry (1989), 93(10), 3929-36, database is CAplus.
Hartree-Fock calculations with the 6-31G* basis have been performed to investigate the structure and Li+ binding energies of the complexes between Li+ and a series of azoles. Structures have been fully optimized at the 3-21G level. A topol. anal. of the Laplacian of the electronic charge d. reveals that the nature of Li+-azole complexes is markedly different from that of protonated azoles. In the former, stabilization arises mainly from electrostatic interactions while in the latter a new covalent bond between the basic nitrogen and the incoming proton is actually formed. Basis set superposition error is quite significant, especially for Li+-bridging complexes. For those cases where Li+ is single coordinated a good linear correlation between Li+ binding energies and proton affinities is found, the former being 4 times smaller than the latter. A similar correlation is obtained for the corresponding relative values, although in this case the attenuation factor is only 1.8, as it should be expected from simple ion-dipole interactions. When the azole presents two N atoms having a lone pair of electrons, Li+-bridging structures are not always the most stable forms. A discussion on which factors favor this particular conformation is offered.
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, HPLC of Formula: 63598-71-0.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics