Computational Studies on Water-Catalyzed Mechanisms for Stereoinversion of Glutarimide Intermediates Formed from Glutamic Acid Residues in Aqueous Phase
Abstract
:1. Introduction
2. Results
2.1. Pathway 1
2.2. Pathway 2
2.3. Pathway 3
2.4. Pathway 4
3. Discussion
4. Material and Methods
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Pathway | Geometry | Relative Energy |
---|---|---|
1 | 1-RC | 0.641 |
1-TS | 35.7 | |
1-PC | 21.0 | |
2 | 2-RC | 0.655 |
2-TS | 36.1 | |
2-PC | 20.9 | |
3 | 3-RC | 1.53 |
3-TS | 35.6 | |
3-PC | 18.8 | |
4 | 4-RC | 0 |
4-TS | 35.8 | |
4-PC | 18.7 |
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Nakayoshi, T.; Fukuyoshi, S.; Kato, K.; Kurimoto, E.; Oda, A. Computational Studies on Water-Catalyzed Mechanisms for Stereoinversion of Glutarimide Intermediates Formed from Glutamic Acid Residues in Aqueous Phase. Int. J. Mol. Sci. 2019, 20, 2410. https://doi.org/10.3390/ijms20102410
Nakayoshi T, Fukuyoshi S, Kato K, Kurimoto E, Oda A. Computational Studies on Water-Catalyzed Mechanisms for Stereoinversion of Glutarimide Intermediates Formed from Glutamic Acid Residues in Aqueous Phase. International Journal of Molecular Sciences. 2019; 20(10):2410. https://doi.org/10.3390/ijms20102410
Chicago/Turabian StyleNakayoshi, Tomoki, Shuichi Fukuyoshi, Koichi Kato, Eiji Kurimoto, and Akifumi Oda. 2019. "Computational Studies on Water-Catalyzed Mechanisms for Stereoinversion of Glutarimide Intermediates Formed from Glutamic Acid Residues in Aqueous Phase" International Journal of Molecular Sciences 20, no. 10: 2410. https://doi.org/10.3390/ijms20102410