FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1975638971> ?p ?o ?g. }

• W1975638971 endingPage "68" @default.
• W1975638971 startingPage "62" @default.
• W1975638971 abstract "The inclusion interactions between permethylated β-cyclodextrin (PMβCD) and enantiomers of ethyl-3-hydroxybutyrate ((R/S)-EHB) were simulated using the semi-empirical PM3 and ONIOM (B3LYP/6-31g(d):PM3) methods. The chiral recognition mechanism of (R/S)-EHB enantiomers on PMβCD was investigated. The modeling results showed that the most stable geometries of two (R/S)-EHB/PMβCD complexes were obviously different. The ethoxy group of (S)-EHB is nearly prostrated at the wider rim of PMβCD cavity, as the ethoxy group of (R)-EHB inserted into the hydrophobic cavity of PMβCD. The results showed that the binding energy (BE) and total stabilization energy (EONIOM) of (R)-EHB/PMβCD complex both are lower than that of (S)-EHB/PMβCD complex and the total charge transfer of (R)-EHB/PMβCD complex is greater than that of (S)-EHB/PMβCD, indicating that the (R)-EHB/PMβCD complex is more stable than the (S)-EHB/PMβCD complex. Furthermore, it can be deduced from the results obtained by NBO analysis that the main driving forces in the chiral recognitions of (R/S)-EHB enantiomers on PMβCD are weak hydrogen bonding interaction, dipole–dipole interaction, charge-transfer function and hydrophobic interaction, which leads to form different geometric structures of (R/S)-EHB/PMβCD complexes. However, in (R/S)-EHB/PMβCD complexes, the chiral carbon of (R/S)-EHB are both close to C2 and C3 in glucose units, so the chiral selector capacity is mainly due to the chiral environment provided by C2 and C3 in glucose units and the tightness of combining between (R/S)-EHB and PMβCD." @default.
• W1975638971 created "2016-06-24" @default.
• W1975638971 creator A5016099886 @default.
• W1975638971 creator A5033680548 @default.
• W1975638971 creator A5036616527 @default.
• W1975638971 date "2011-10-01" @default.
• W1975638971 modified "2023-09-25" @default.
• W1975638971 title "Theoretical study on chiral recognition mechanism of ethyl-3-hydroxybutyrate with permethylated β-cyclodextrin" @default.
• W1975638971 cites W1965378620 @default.
• W1975638971 cites W1968344479 @default.
• W1975638971 cites W1973040593 @default.
• W1975638971 cites W1974722467 @default.
• W1975638971 cites W1980970960 @default.
• W1975638971 cites W1990669692 @default.
• W1975638971 cites W1993507952 @default.
• W1975638971 cites W1993732880 @default.
• W1975638971 cites W1993915370 @default.
• W1975638971 cites W1997173539 @default.
• W1975638971 cites W2016806712 @default.
• W1975638971 cites W2018508952 @default.
• W1975638971 cites W2023717249 @default.
• W1975638971 cites W2024665855 @default.
• W1975638971 cites W2033765644 @default.
• W1975638971 cites W2037223858 @default.
• W1975638971 cites W2038767330 @default.
• W1975638971 cites W2039104539 @default.
• W1975638971 cites W2058668046 @default.
• W1975638971 cites W2068909505 @default.
• W1975638971 cites W2074593838 @default.
• W1975638971 cites W2079151709 @default.
• W1975638971 cites W2080194515 @default.
• W1975638971 cites W2082134707 @default.
• W1975638971 cites W2083811444 @default.
• W1975638971 cites W2084294046 @default.
• W1975638971 cites W2087438580 @default.
• W1975638971 cites W2088203457 @default.
• W1975638971 cites W2092136063 @default.
• W1975638971 cites W2092512614 @default.
• W1975638971 cites W2093827064 @default.
• W1975638971 cites W2096484983 @default.
• W1975638971 cites W2112768264 @default.
• W1975638971 cites W2128938134 @default.
• W1975638971 cites W2139790580 @default.
• W1975638971 cites W2319509965 @default.
• W1975638971 cites W2949712398 @default.
• W1975638971 cites W3082549362 @default.
• W1975638971 doi "https://doi.org/10.1016/j.comptc.2011.07.001" @default.
• W1975638971 hasPublicationYear "2011" @default.
• W1975638971 type Work @default.
• W1975638971 sameAs 1975638971 @default.
• W1975638971 citedByCount "15" @default.
• W1975638971 countsByYear W19756389712012 @default.
• W1975638971 countsByYear W19756389712013 @default.
• W1975638971 countsByYear W19756389712014 @default.
• W1975638971 countsByYear W19756389712015 @default.
• W1975638971 countsByYear W19756389712016 @default.
• W1975638971 countsByYear W19756389712017 @default.
• W1975638971 countsByYear W19756389712020 @default.
• W1975638971 countsByYear W19756389712021 @default.
• W1975638971 countsByYear W19756389712023 @default.
• W1975638971 crossrefType "journal-article" @default.
• W1975638971 hasAuthorship W1975638971A5016099886 @default.
• W1975638971 hasAuthorship W1975638971A5033680548 @default.
• W1975638971 hasAuthorship W1975638971A5036616527 @default.
• W1975638971 hasConcept C112887158 @default.
• W1975638971 hasConcept C147597530 @default.
• W1975638971 hasConcept C161790260 @default.
• W1975638971 hasConcept C178790620 @default.
• W1975638971 hasConcept C185592680 @default.
• W1975638971 hasConcept C2776165824 @default.
• W1975638971 hasConcept C2779433975 @default.
• W1975638971 hasConcept C32909587 @default.
• W1975638971 hasConcept C486523 @default.
• W1975638971 hasConcept C71240020 @default.
• W1975638971 hasConceptScore W1975638971C112887158 @default.
• W1975638971 hasConceptScore W1975638971C147597530 @default.
• W1975638971 hasConceptScore W1975638971C161790260 @default.
• W1975638971 hasConceptScore W1975638971C178790620 @default.
• W1975638971 hasConceptScore W1975638971C185592680 @default.
• W1975638971 hasConceptScore W1975638971C2776165824 @default.
• W1975638971 hasConceptScore W1975638971C2779433975 @default.
• W1975638971 hasConceptScore W1975638971C32909587 @default.
• W1975638971 hasConceptScore W1975638971C486523 @default.
• W1975638971 hasConceptScore W1975638971C71240020 @default.
• W1975638971 hasIssue "1-3" @default.
• W1975638971 hasLocation W19756389711 @default.
• W1975638971 hasOpenAccess W1975638971 @default.
• W1975638971 hasPrimaryLocation W19756389711 @default.
• W1975638971 hasRelatedWork W1985377401 @default.
• W1975638971 hasRelatedWork W1986991025 @default.
• W1975638971 hasRelatedWork W2029062215 @default.
• W1975638971 hasRelatedWork W2040818997 @default.
• W1975638971 hasRelatedWork W2045722882 @default.
• W1975638971 hasRelatedWork W2052029677 @default.
• W1975638971 hasRelatedWork W2057585217 @default.
• W1975638971 hasRelatedWork W2093320553 @default.
• W1975638971 hasRelatedWork W2097856366 @default.
• W1975638971 hasRelatedWork W2353578181 @default.

• next