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- W2796001940 abstract "We present a new vector-based representation of the chemical bond referred to as the bond-path frame-work set $mathbb{B} = {p, q, r}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path lengths $mathbb{H}^{*},mathbb{H}$ and the bond-path length from the quantum theory of atoms in molecules (QTAIM). We find that longer path lengths $mathbb{H}$ of the ring-opening bonds predict the preference for the transition state inward (textbf{TSIC}) or transition state outward (textbf{TSOC}) ring opening reactions in agreement with experiment for all five reactions textbf{R1-R5}. Competitiveness and non-competitiveness have traditionally been considered using activation energies. The activation energy however, for textbf{R3} does not satisfactorily determine competitiveness or provide consistent agreement with experimental yields. We choose a selection of five competitive and non-competitive reactions; methyl-cyclobutene (textbf{R1}), ethyl-methyl-cyclobutene (textbf{R2}), iso-propyl-methyl-cyclobutene (textbf{R3}), ter-butyl-methyl-cyclobutene (textbf{R4}) and phenyl-methyl-cyclobutene (R5). Therefore, in this investigation we provide a new criterion, within the QTAIM framework, to determine whether the reactions textbf{R1-R5} are competitive or non-competitive. We that find textbf{R2}, textbf{R3} and textbf{R5} are competitive and textbf{R1} and textbf{R4} are non-competitive reactions in contrast to the results from the activation energies, calling into question the reliability of activation energies." @default.
- W2796001940 created "2018-04-13" @default.
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- W2796001940 date "2018-04-03" @default.
- W2796001940 modified "2023-10-06" @default.
- W2796001940 title "Predicting Competitive and Non-Competitive Torquoselectivity in Ring-Opening Reactions using QTAIM and the Stress Tensor" @default.
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