Density Functional Theory Study of Substituent Effects on the
1,3-Dipolar Cycloaddition Mechanism
- Pengliag Sun,
- Meng Liu,
- Wei Pu,
- Yi Jin,
- Shixi Liu,
- Qiue Cao,
- Zhongtao Ding
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.29 May 2020Submitted to International Journal of Quantum Chemistry 29 May 2020Submission Checks Completed
29 May 2020Assigned to Editor
10 Jun 2020Reviewer(s) Assigned
10 Jun 2020Review(s) Completed, Editorial Evaluation Pending
10 Jun 2020Editorial Decision: Revise Minor
