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Discerning Torquoselectivity of Non-Competitive and Competitive Ring-Opening Reactions Using QTAIM and Stress Tensor
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  • Roya Momen,
  • Alireza Azizi,
  • Alejandro Morales-Bayuelo,
  • Xiaobo Ji
Roya Momen
Central South University
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Alireza Azizi
Hunan Normal University
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Alejandro Morales-Bayuelo
Universidad del Sinú
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Xiaobo Ji
Central South University
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Abstract

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.

Peer review status:UNDER REVIEW

16 Jun 2021Submitted to International Journal of Quantum Chemistry
17 Jun 2021Submission Checks Completed
17 Jun 2021Assigned to Editor
17 Jun 2021Reviewer(s) Assigned
17 Jun 2021Review(s) Completed, Editorial Evaluation Pending
17 Jun 2021Editorial Decision: Revise Minor
25 Jun 20211st Revision Received
29 Jun 2021Submission Checks Completed
29 Jun 2021Assigned to Editor
23 Jul 2021Reviewer(s) Assigned
08 Aug 2021Review(s) Completed, Editorial Evaluation Pending
09 Aug 2021Editorial Decision: Revise Minor
09 Aug 20212nd Revision Received
18 Aug 2021Submission Checks Completed
18 Aug 2021Assigned to Editor
18 Aug 2021Reviewer(s) Assigned