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Density Functional Theory Study of Substituent Effects on the 1,3-Dipolar Cycloaddition Mechanism
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  • Pengliag Sun,
  • Meng Liu,
  • Wei Pu,
  • Yi Jin,
  • Shixi Liu,
  • Qiue Cao,
  • Zhongtao Ding
Pengliag Sun
Yunnan University
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Meng Liu
Chinese Academy of Sciences
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Wei Pu
Yunnan University
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Yi Jin
Yunnan University
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Shixi Liu
Yunnan University
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Qiue Cao
Yunnan University
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Zhongtao Ding
Yunnan University
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Peer review status:IN REVISION

29 May 2020Submitted to International Journal of Quantum Chemistry
29 May 2020Assigned to Editor
29 May 2020Submission Checks Completed
10 Jun 2020Reviewer(s) Assigned
10 Jun 2020Review(s) Completed, Editorial Evaluation Pending
10 Jun 2020Editorial Decision: Revise Minor

Abstract

In this study, we performed density functional theory calculations using the B3LYP, M052X, M062X, and APFD functionals to investigate substituent effects on the mechanism of 1,3-dipolar cycloaddition, a classical and effective method for the synthesis of heterocyclic compounds. The results showed that changing the substituents on the chloroxime compounds affects the energy level of the highest occupied molecular orbital and consequently, the progress of the reaction. Finally, it provided an effective idea for this kind of reaction in the design of organic synthesis and the necessary theoretical basis for revealing the course of this reaction.