Quantum molecular interaction field models of substrate enantioselection in asymmetric processes☆
| Autor: | James C. Ianni, Marisa C. Kozlowski |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
Computational model
Quantitative structure–activity relationship Chemistry Process Chemistry and Technology Interaction field Enantioselective synthesis Substrate (chemistry) Quantitative structure Nanotechnology Article Catalysis Chemical physics Physical and Theoretical Chemistry Selectivity Quantum |
| Zdroj: | Journal of Molecular Catalysis A: Chemical. 324:141-145 |
| ISSN: | 1381-1169 |
| Popis: | Computational models correlating substrate structure to enantioselection with asymmetric catalysts using the QMQSAR program are described. In addition to rapidly providing predictions that could be used to facilitate the screening of catalysts for novel substrates, the QMQSAR program identifies the portions of the substrate that most directly influence the enantioselectivity. The lack of an underlying relationship between all the substrates in one case, requires two quantitative structure selectivity relationships (QSSR) models to describe all of the experimental results. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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