Discerning torquoselectivity in a series of cyclobutene ring‐opening reactions using quantum theory of atoms in molecules and stress tensor

2021 ◽  
Author(s):  
Roya Momen ◽  
Alireza Azizi ◽  
Alejandro Morales‐Bayuelo ◽  
Mehdi Pazhoohesh ◽  
Xiaobo Ji
Keyword(s):  
Quantum Theory ◽  
Stress Tensor ◽  
Ring Opening ◽  
Atoms In Molecules ◽  
Ring Opening Reactions

Next‐generation quantum theory of atoms in molecules for the photochemical ring‐opening reactions of oxirane

2019 ◽  
Vol 119 (16) ◽  
Author(s):  
Xin Bin ◽  
Alireza Azizi ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Michael Filatov ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Ring Opening ◽  
Atoms In Molecules ◽  
Next Generation ◽  
Ring Opening Reactions

scholarly journals Next‐generation quantum theory of atoms in molecules for the ground and excited state of the ring‐opening of cyclohexadiene

2018 ◽  
Vol 119 (8) ◽  
pp. e25862 ◽  
Author(s):  
Tian Tian ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Michael Filatov ◽  
Samantha Jenkins
Keyword(s):  
Quantum Theory ◽  
Excited State ◽  
Ring Opening ◽  
Atoms In Molecules ◽  
Next Generation

Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules

2015 ◽  
Vol 115 (23) ◽  
pp. 1678-1690 ◽  
Author(s):  
Samantha Jenkins ◽  
Julio R. Maza ◽  
Tianlv Xu ◽  
Dong Jiajun ◽  
Steven R. Kirk
Keyword(s):  
Quantum Theory ◽  
Stress Tensor ◽  
Atoms In Molecules

Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM

2016 ◽  
Vol 37 (31) ◽  
pp. 2722-2733 ◽  
Author(s):  
Huan Guo ◽  
Alejandro Morales-Bayuelo ◽  
Tianlv Xu ◽  
Roya Momen ◽  
Lingling Wang ◽  
...  
Keyword(s):  
Stress Tensor ◽  
Ring Opening ◽  
Ring Opening Reactions

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

2021 ◽  
Author(s):  
Roya Momen ◽  
Alireza Azizi ◽  
Alejandro Morales-Bayuelo ◽  
Xiaobo Ji
Keyword(s):  
Theoretical Analysis ◽  
Stress Tensor ◽  
Ring Opening ◽  
Experimental Results ◽  
Competitive Reactions ◽  
Ring Opening Reactions ◽  
Conventional Methods ◽  
Reactions Mechanism

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.

scholarly journals Stress tensor eigenvector following with next‐generation quantum theory of atoms in molecules

2018 ◽  
pp. e25847 ◽  
Author(s):  
Jia Hui Li ◽  
Wei Jie Huang ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Samantha Jenkins
Keyword(s):  
Quantum Theory ◽  
Stress Tensor ◽  
Atoms In Molecules ◽  
Next Generation

ChemInform Abstract: Ring-Opening Reactions of Difluoro(methylene)cyclopropanes with Halogens and Amines.

ChemInform ◽  
2009 ◽  
Vol 40 (12) ◽  
Author(s):  
Xiao-Chun Hang ◽  
Qing-Yun Chen ◽  
Ji-Chang Xiao
Keyword(s):  
Ring Opening ◽  
Ring Opening Reactions

Substituent Effects in Mechanochemical Allowed and Forbidden Cyclobutene Ring-Opening Reactions

2021 ◽  
Author(s):  
Cameron L. Brown ◽  
Brandon H. Bowser ◽  
Jan Meisner ◽  
Tatiana B. Kouznetsova ◽  
Stefan Seritan ◽  
...  
Keyword(s):  
Ring Opening ◽  
Substituent Effects ◽  
Ring Opening Reactions
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