Pandey, Sarvesh Kumar published the artcileQuantification of Aromaticity Based on Interaction Coordinates: A New Proposal, Application In Synthesis of 63598-71-0, the publication is Journal of Physical Chemistry A (2016), 120(18), 2894-2901, database is CAplus and MEDLINE.
Attempts to establish degrees of aromaticity in mols. are legion. In the present study, we begin with a fictitious fragment arising from only those atoms contributing to the aromatic ring and having a force field projected from the original system. For example, in benzene, we adopt a fictitious C6 fragment with a force field projected from the full benzene force field. When one bond or angle is stretched and kept fixed, followed by a partial optimization for all other internal coordinates, structures change from their resp. equilibrium These changes are the responses of all other internal coordinates for constraining the bond or angle by unit displacements and relaxing the forces on all other internal coordinates. The “interaction coordinate” derived from the redundant internal coordinate compliance constants measures how a bond (its electron d.) responds for constrained optimization when another bond or angle is stretched by a specified unit (its electron d. is perturbed by a finite amount). The sum of interaction coordinates (responses) of all bonded neighbors for all internal coordinates of the fictitious fragment is a measure of the strength of the σ and π electron interactions leading to aromatic stability. This sum, based on interaction coordinates, appears to be successful as an aromaticity index for a range of chem. systems. Since the concept involves analyzing a fragment rather than the whole mol., this idea is more general and is likely to lead to new insights.
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, Application In Synthesis of 63598-71-0.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics