(h) (i) (j)
Figure 1 . Set of bond paths and critical points demonstrate as
a molecular graph for the reverse minima, transition state, and forward
minima are presented at up, middle, and down panels of the sub-figures(a) and (b) relevant to the outward conrotatory (TSOC)
and the inward conrotatory (TSIC) reaction pathways respectively forReaction 1 . Small red and green spheres illustrate the ring
critical points (RCP s) and bond critical points (BCP s)
respectively. Where the total local energyH (r b) of the BCP s is more than
zero are demonstrated with dashed bond paths. Subfigures (c-j)are illustrated the variation of the relative energy ∆ E,
metallicity ξ(r b), ellipticity ε, the total
local energy density H (rb ), stress
tensor polarizability ℙσ, stress tensor eigenvalue
λ3σ, bond-path length (BPL) and helicity length H along
with IRC for Reaction 1 respectively. The alternation from the
ring-opening C2-C3 shared-shell BCP s to a closed-shell C2–C3BCP s indicates a shift in a sign of the Laplacian
∇2ρ (r b) < 0
to ∇2ρ (r b)
> 0.