Matches in SemOpenAlex for { <https://semopenalex.org/work/W3136943311> ?p ?o ?g. }
- W3136943311 endingPage "5667" @default.
- W3136943311 startingPage "5660" @default.
- W3136943311 abstract "The conjugate addition of aryl boronic acids to enones is a powerful synthetic tool to introduce quaternary chiral centers, but the experimentally observed stereoselectivities vary widely, and the identification of suitable substrate-ligand combinations requires significant effort. We describe the development and application of a transition-state force field (TSFF) by the quantum-guided molecular mechanics (Q2MM) method that is validated using an automated screen of 9 ligands, 38 aryl boronic acids, and 22 enones, leading to a MUE of 1.8 kJ/mol and a R2 value of 0.877 over 82 examples. A detailed error analysis identified the structural origin for the deviations in the small group of outliers. The TSFF was then used to predict the stereoselectivity for 27 ligands and 59 enones. The vast majority of the virtual screening results are in line with the expected results. Selected results for 6-substituted pyrox ligands, which were not part of the training set, were followed up by density functional theory and experimental studies." @default.
- W3136943311 created "2021-03-29" @default.
- W3136943311 creator A5006603399 @default.
- W3136943311 creator A5007498431 @default.
- W3136943311 creator A5021596474 @default.
- W3136943311 creator A5029114040 @default.
- W3136943311 creator A5069496686 @default.
- W3136943311 creator A5074179706 @default.
- W3136943311 creator A5091219116 @default.
- W3136943311 date "2021-03-26" @default.
- W3136943311 modified "2023-09-26" @default.
- W3136943311 title "Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Quantum-Guided Molecular Mechanics" @default.
- W3136943311 cites W1929761783 @default.
- W3136943311 cites W1976835411 @default.
- W3136943311 cites W1980584536 @default.
- W3136943311 cites W1987888288 @default.
- W3136943311 cites W1990060753 @default.
- W3136943311 cites W1990557769 @default.
- W3136943311 cites W1991613169 @default.
- W3136943311 cites W2003633070 @default.
- W3136943311 cites W2026101707 @default.
- W3136943311 cites W2044591029 @default.
- W3136943311 cites W2047978121 @default.
- W3136943311 cites W2048117340 @default.
- W3136943311 cites W2051707493 @default.
- W3136943311 cites W2054256220 @default.
- W3136943311 cites W2059482960 @default.
- W3136943311 cites W2072591300 @default.
- W3136943311 cites W2087885942 @default.
- W3136943311 cites W2098502079 @default.
- W3136943311 cites W2105408970 @default.
- W3136943311 cites W2106315296 @default.
- W3136943311 cites W2107935137 @default.
- W3136943311 cites W2133988166 @default.
- W3136943311 cites W2147588357 @default.
- W3136943311 cites W2159580315 @default.
- W3136943311 cites W2316031608 @default.
- W3136943311 cites W2316948824 @default.
- W3136943311 cites W2326286706 @default.
- W3136943311 cites W2428525148 @default.
- W3136943311 cites W2738381277 @default.
- W3136943311 cites W2810415400 @default.
- W3136943311 cites W2883416535 @default.
- W3136943311 cites W2884287774 @default.
- W3136943311 cites W2897918290 @default.
- W3136943311 cites W2898951653 @default.
- W3136943311 cites W2902231384 @default.
- W3136943311 cites W2902391313 @default.
- W3136943311 cites W2902556395 @default.
- W3136943311 cites W2927157844 @default.
- W3136943311 cites W2950033634 @default.
- W3136943311 cites W2950459976 @default.
- W3136943311 cites W2981277537 @default.
- W3136943311 cites W3015160609 @default.
- W3136943311 cites W3088120193 @default.
- W3136943311 cites W4256118173 @default.
- W3136943311 doi "https://doi.org/10.1021/acs.joc.1c00136" @default.
- W3136943311 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8103656" @default.
- W3136943311 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33769065" @default.
- W3136943311 hasPublicationYear "2021" @default.
- W3136943311 type Work @default.
- W3136943311 sameAs 3136943311 @default.
- W3136943311 citedByCount "4" @default.
- W3136943311 countsByYear W31369433112021 @default.
- W3136943311 countsByYear W31369433112022 @default.
- W3136943311 crossrefType "journal-article" @default.
- W3136943311 hasAuthorship W3136943311A5006603399 @default.
- W3136943311 hasAuthorship W3136943311A5007498431 @default.
- W3136943311 hasAuthorship W3136943311A5021596474 @default.
- W3136943311 hasAuthorship W3136943311A5029114040 @default.
- W3136943311 hasAuthorship W3136943311A5069496686 @default.
- W3136943311 hasAuthorship W3136943311A5074179706 @default.
- W3136943311 hasAuthorship W3136943311A5091219116 @default.
- W3136943311 hasBestOaLocation W31369433112 @default.
- W3136943311 hasConcept C10803110 @default.
- W3136943311 hasConcept C116569031 @default.
- W3136943311 hasConcept C121332964 @default.
- W3136943311 hasConcept C134306372 @default.
- W3136943311 hasConcept C147597530 @default.
- W3136943311 hasConcept C161790260 @default.
- W3136943311 hasConcept C170493617 @default.
- W3136943311 hasConcept C178790620 @default.
- W3136943311 hasConcept C181647583 @default.
- W3136943311 hasConcept C185592680 @default.
- W3136943311 hasConcept C197336794 @default.
- W3136943311 hasConcept C21951064 @default.
- W3136943311 hasConcept C25057246 @default.
- W3136943311 hasConcept C2780263894 @default.
- W3136943311 hasConcept C2781076698 @default.
- W3136943311 hasConcept C33923547 @default.
- W3136943311 hasConcept C55493867 @default.
- W3136943311 hasConcept C59593255 @default.
- W3136943311 hasConcept C62520636 @default.
- W3136943311 hasConcept C71240020 @default.
- W3136943311 hasConceptScore W3136943311C10803110 @default.
- W3136943311 hasConceptScore W3136943311C116569031 @default.
- W3136943311 hasConceptScore W3136943311C121332964 @default.
- W3136943311 hasConceptScore W3136943311C134306372 @default.