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Discerning Torquoselectivity of Non-Competitive and Competitive Ring-Opening Reactions Using QTAIM and Stress Tensor

Within this study, four thermal ring-opening reactions, Reactions (1-4),
were selected in order to investigate the phenomenon of
torquoselectivity as well as predicting non-competitive or competitive
reactions in QTAIM and stress tensor frameworks rather than using
conventional methods. The theoretical analysis for these reactions
exhibits differently for non-competitive and competitive reactions as
well as for the conrotatory preferences either TSOC or TSIC directions
by presenting degeneracy or non-degeneracy in their results. The
concordant results of stress tensor and QTAIM scalar and vectors with
experimental results provide a better understanding of all reactions
mechanism. Examination the (rb), ε, H(rb), ℙσ, 3, BPL, and H indicate
that Reaction 1 is a competitive and Reactions (2-4) are non-competitive
reactions with TSOC, TSOC, and TSIC preference directions respectively.