| Issue |
E3S Web Conf.
Volume 290, 2021
2021 3rd International Conference on Geoscience and Environmental Chemistry (ICGEC 2021)
|
|
|---|---|---|
| Article Number | 01024 | |
| Number of page(s) | 5 | |
| Section | Environmental Chemistry and Chemical Technology Application | |
| DOI | https://doi.org/10.1051/e3sconf/202129001024 | |
| Published online | 14 July 2021 | |
Applications of transition state calculations in the key cyclization of small molecule natural product synthesis
Tianjin University, School of pharmaceutical Science and Technology, 300072 Tianjin, China
a Corresponding author: rx_qiu@163.com
The diversification of the conformation and configuration of the carbocyclic skeleton of natural products is an important reason for the diversity and complexity of the structure of natural products. The corresponding cyclization synthesis has attracted much attention. Computational chemistry approaches have the advantages of non-toxic, harmless and relatively low cost, and they are increasingly used to model and understand molecular phenomena. The reaction mechanism and thermodynamic parameters determine the feasibility of the cyclization and the enantioselectivity of the cyclization products. The transition state calculations can provide these thermodynamic parameters, which helps to elucidate the cyclization mechanism, calculate the reaction rationality, predict the performance of the new synthesis method and provide a basis for the comprehensive synthesis design.
© The Authors, published by EDP Sciences, 2021
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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