Matches in SemOpenAlex for { <https://semopenalex.org/work/W4294771207> ?p ?o ?g. }
- W4294771207 endingPage "12341" @default.
- W4294771207 startingPage "12334" @default.
- W4294771207 abstract "Ferrocene derivatives have a wide range of applications, including as ligands in asymmetric catalysis, due to their chemical stability, rigid backbone, steric bulk, and ability to encode stereochemical information via planar chirality. Unfortunately, few of the available molecular mechanics force fields incorporate parameters for the accurate study of this important building block. Here, we present a MM3* force field for ferrocenyl ligands, which was generated using the quantum-guided molecular mechanics (Q2MM) method. Detailed validation by comparison to DFT calculations and crystal structures demonstrates the accuracy of the parameters and uncovers the physical origin of deviations through excess energy analysis. Combining the ferrocene force field with a force field for Pd-allyl complexes and comparing the crystal structures shows the compatibility with previously developed MM3* force fields. Finally, the ferrocene force field was combined with a previously published transition-state force field to predict the stereochemical outcomes of the aminations of Pd-allyl complexes with different amines and different chiral ferrocenyl ligands, with an R2 of ∼0.91 over 10 examples." @default.
- W4294771207 created "2022-09-06" @default.
- W4294771207 creator A5006603399 @default.
- W4294771207 creator A5007498431 @default.
- W4294771207 creator A5021596474 @default.
- W4294771207 creator A5029114040 @default.
- W4294771207 creator A5074051616 @default.
- W4294771207 creator A5074179706 @default.
- W4294771207 creator A5079403763 @default.
- W4294771207 date "2022-09-06" @default.
- W4294771207 modified "2023-09-24" @default.
- W4294771207 title "A Quantum-Guided Molecular Mechanics Force Field for the Ferrocene Scaffold" @default.
- W4294771207 cites W1964032612 @default.
- W4294771207 cites W1966566526 @default.
- W4294771207 cites W1993007154 @default.
- W4294771207 cites W2010317823 @default.
- W4294771207 cites W2015212491 @default.
- W4294771207 cites W2018231056 @default.
- W4294771207 cites W2032275632 @default.
- W4294771207 cites W2035917258 @default.
- W4294771207 cites W2044070347 @default.
- W4294771207 cites W2047755968 @default.
- W4294771207 cites W2049575542 @default.
- W4294771207 cites W2051707493 @default.
- W4294771207 cites W2055830351 @default.
- W4294771207 cites W2058224980 @default.
- W4294771207 cites W2058450979 @default.
- W4294771207 cites W2073834719 @default.
- W4294771207 cites W2092157292 @default.
- W4294771207 cites W2092187373 @default.
- W4294771207 cites W2095054781 @default.
- W4294771207 cites W2112469624 @default.
- W4294771207 cites W2114424373 @default.
- W4294771207 cites W2118869969 @default.
- W4294771207 cites W2133621311 @default.
- W4294771207 cites W2151334055 @default.
- W4294771207 cites W2170561942 @default.
- W4294771207 cites W2172388433 @default.
- W4294771207 cites W2318422058 @default.
- W4294771207 cites W2326286706 @default.
- W4294771207 cites W2428525148 @default.
- W4294771207 cites W2506567630 @default.
- W4294771207 cites W2560096909 @default.
- W4294771207 cites W2600682851 @default.
- W4294771207 cites W2810415400 @default.
- W4294771207 cites W2894908619 @default.
- W4294771207 cites W3015160609 @default.
- W4294771207 cites W3161469616 @default.
- W4294771207 doi "https://doi.org/10.1021/acs.joc.2c01553" @default.
- W4294771207 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36066498" @default.
- W4294771207 hasPublicationYear "2022" @default.
- W4294771207 type Work @default.
- W4294771207 citedByCount "0" @default.
- W4294771207 crossrefType "journal-article" @default.
- W4294771207 hasAuthorship W4294771207A5006603399 @default.
- W4294771207 hasAuthorship W4294771207A5007498431 @default.
- W4294771207 hasAuthorship W4294771207A5021596474 @default.
- W4294771207 hasAuthorship W4294771207A5029114040 @default.
- W4294771207 hasAuthorship W4294771207A5074051616 @default.
- W4294771207 hasAuthorship W4294771207A5074179706 @default.
- W4294771207 hasAuthorship W4294771207A5079403763 @default.
- W4294771207 hasConcept C10803110 @default.
- W4294771207 hasConcept C121332964 @default.
- W4294771207 hasConcept C147597530 @default.
- W4294771207 hasConcept C147789679 @default.
- W4294771207 hasConcept C159467904 @default.
- W4294771207 hasConcept C17525397 @default.
- W4294771207 hasConcept C185592680 @default.
- W4294771207 hasConcept C201194858 @default.
- W4294771207 hasConcept C25057246 @default.
- W4294771207 hasConcept C2777237805 @default.
- W4294771207 hasConcept C52859227 @default.
- W4294771207 hasConcept C59593255 @default.
- W4294771207 hasConcept C62520636 @default.
- W4294771207 hasConcept C71240020 @default.
- W4294771207 hasConcept C97355855 @default.
- W4294771207 hasConceptScore W4294771207C10803110 @default.
- W4294771207 hasConceptScore W4294771207C121332964 @default.
- W4294771207 hasConceptScore W4294771207C147597530 @default.
- W4294771207 hasConceptScore W4294771207C147789679 @default.
- W4294771207 hasConceptScore W4294771207C159467904 @default.
- W4294771207 hasConceptScore W4294771207C17525397 @default.
- W4294771207 hasConceptScore W4294771207C185592680 @default.
- W4294771207 hasConceptScore W4294771207C201194858 @default.
- W4294771207 hasConceptScore W4294771207C25057246 @default.
- W4294771207 hasConceptScore W4294771207C2777237805 @default.
- W4294771207 hasConceptScore W4294771207C52859227 @default.
- W4294771207 hasConceptScore W4294771207C59593255 @default.
- W4294771207 hasConceptScore W4294771207C62520636 @default.
- W4294771207 hasConceptScore W4294771207C71240020 @default.
- W4294771207 hasConceptScore W4294771207C97355855 @default.
- W4294771207 hasFunder F4320307770 @default.
- W4294771207 hasFunder F4320337393 @default.
- W4294771207 hasIssue "18" @default.
- W4294771207 hasLocation W42947712071 @default.
- W4294771207 hasLocation W42947712072 @default.
- W4294771207 hasOpenAccess W4294771207 @default.
- W4294771207 hasPrimaryLocation W42947712071 @default.