Jano, Issam published the artcileComparison between approximate methods for calculating ionization potentials and the use of σ-ionization potentials as a measure of relative basicity of azoles, Safety of 4H-1,2,4-Triazole, the publication is Journal of Physical Chemistry (1991), 95(20), 7694-9, database is CAplus.
Approx. methods for calculating valence-shell ionization energies are compared at the INDO level of approximation These methods are based on Koopmans, many-body Green function, and perturbation theories. The method based on perturbation theory is presented for the first time in this work. Some characteristics and limitations of these methods are pointed out. In addition, a linear relationship between the σ-ionization potentials of azole mols. and their protonation energies is found and analyzed on the basis of Mulliken’s resonance structure theory of the charge-transfer complexes. It is concluded that the polarization, charge-transfer, and exchange energies are responsible for the stabilization of the protonated systems, whereas the electrostatic energy plays a rather small and destabilizing role.
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, Safety of 4H-1,2,4-Triazole.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics