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Quantitative DFT modeling of the enantiomeric excess for dioxirane-catalyzed epoxidations
Herein we report the first fully quantum mechanical study of enantioselectivity for a large dataset. We show that transition state modeling at the UB3LYP-DFT/6-31G* level of theory can accurately model enantioselectivity for various dioxirane-catalyzed asymmetric epoxidations. All the synthetically...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2766528/ https://ncbi.nlm.nih.gov/pubmed/19243187 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja806951r |
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