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dc.contributor.authorMomen, Roya
dc.contributor.authorAzizi, Alireza
dc.contributor.authorMorales-Bayuelo, Alejandro
dc.contributor.authorPazhoohesh, Mehdi
dc.contributor.authorJi, Xiaobo
dc.date.accessioned2021-11-25T09:03:02Z
dc.date.available2021-11-25T09:03:02Z
dc.date.issued2021-11-24
dc.identifier.citationMomen, R., Azizi, A., Morales-Bayuelo, A., Pazhoohesh, M., Ji, X. (2021) New insights of QTAIM and stress tensor to finding non-competitive/competitive torquoselectivity of cyclobutene. The Journal of Chemical Physics, 155, 204305.en
dc.identifier.issn0021-9606
dc.identifier.urihttps://hdl.handle.net/2086/21499
dc.descriptionThe file attached to this record is the Publisher's final version.en
dc.description.abstractThis study aims to investigate the phenomenon of torquoselectivity through three thermal cyclobutene ring-opening reactions (N1–N3). This research focuses on the nature of the chemical bond, electronic reorganization, predicting non-competitive or competitive reactions, and torquoselectivity preference within Quantum Theory of Atoms in Molecules (QTAIM) and stress tensor frameworks. Various theoretical analyses for these reactions, such as metallicity ξ(rb), ellipticity ε, total local energy density H(rb), stress tensor polarizability Pσ , stress tensor eigenvalue λ3σ , and bond-path length, display differently for non-competitive and competitive reactions as well as for the conrotatory preferences either it is the transition state outward conrotatory (TSout) or transition state inward conrotatory (TSin) directions by presenting degeneracy or non-degeneracy in their results. The ellipticity profile provides the motion of the bond critical point locations due to the different substituents of cyclobutene. In agreement with experimental results, examinations demonstrated that N1 is a competitive reaction and N2–N3 are non-competitive reactions with TSout and TSin preference directions, respectively. The concordant results of QTAIM and stress tensor scalar and vectors with experimental results provide a better understanding of reaction mechanismsen
dc.language.isoenen
dc.publisherAmerican Institute of Physics (AIP) Publishingen
dc.subjectbond critical pointen
dc.subjectQTAIMen
dc.subjectring-opening reactionen
dc.titleNew insights of QTAIM and stress tensor to finding non-competitive/competitive torquoselectivity of cyclobuteneen
dc.typeArticleen
dc.identifier.doihttps://doi.org/10.1063/5.0068694
dc.peerreviewedYesen
dc.funderOther external funder (please detail below)en
dc.projectid2019YFC1907805en
dc.cclicenceCC-BY-NCen
dc.date.acceptance2021-10-26
dc.researchinstituteInstitute of Energy and Sustainable Development (IESD)en
dc.funder.otherNational Key Research and DevelopmentProgram of Chinaen


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