IRC Acetylene2 720p

Intrinsic Reaction Coordinate calculated by means the
software Gaussian 16. The ub3lyp/6-31g(d,p)
method/basis-set have been used for the calculation
with Charge=1 and Multiplicity=2
R E F E R E N C E:
Title: Exploring the maximum Fukui function sites with the
frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition
reactions of nitrilium betaines
Alejandro Morales-Bayuelo, Jesús Sánchez-Márquez
Journal of Molecular Modeling, 28, 116 (2022).
doi.org/10.100...
According to P.K. Chattaraj. J Phys Chem A 2001, 105, 511-513
“the maximum Fukui function site is the best for the frontier-controlled
soft-soft reactions whereas for the charge-controlled hard-hard interactions
the preferred site is associated with the maximum net charge and not
necessarily the minimum Fukui function”. Taking into account these outcomes
in this research is explored this reactivity scheme using in first case the
reaction between fulminic acid with ethylene (reference reaction), after
is varying the dipolarophile in the reaction between fulminic acid with
acetylene, and finally is varying the dipole in the reaction between
formonitrile imine with ethylene. These results allow study parameter
such as charge transfer, polarizability, covalent character on bonding,
among other; also shown the preference by the sf- / sf+ interactions in
the transition state on the sf- / sf- interactions. On the other hand,
these results also were justified using net electrophilicity which is
defined as the electrophilic power of a system relative to its own
nucleophilic power.