Dey, Soumyadeb published the artcileQuantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates, Recommanded Product: 4H-1,2,4-Triazole, the publication is Journal of Physical Chemistry A (2018), 122(34), 6953-6960, database is CAplus and MEDLINE.
Recently, we proposed an aromaticity index based on interaction coordinates (AIBIC). This index works well for the aromatic hydrocarbons. However, in the case of heterocyclic systems, the AIBIC overestimates the aromaticity indicating many of them to be more aromatic than benzene, which seems unlikely. Because of the differences in the electronegativity of the carbon and the other heteroatoms, the electron d. is partially localized near the more electroneg. atom(s) of the aromatic fragment. This localized electron d. does not contribute to the aromaticity that is due to the delocalized electron d. over the central ring. To account for this reduction in the delocalized electron d., a correction is introduced based on Pauling’s electronegativity equation. When the corrected interaction coordinates are used in the computation of AIBIC, we get a new index-aromaticity index based on interaction coordinates corrected This new index, when computed for a variety of heterocyclic systems, yields results in line with the expectations, and its usefulness in quantifying aromaticity appears to be very promising.
Journal of Physical Chemistry A 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, Recommanded Product: 4H-1,2,4-Triazole.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics