Matches in SemOpenAlex for { <https://semopenalex.org/work/W2080455541> ?p ?o ?g. }
- W2080455541 endingPage "5728" @default.
- W2080455541 startingPage "5720" @default.
- W2080455541 abstract "Although dioncophylline A (1) is the certainly best-investigated naphthylisoquinoline alkaloid, it still represents a challenging case for theoretical stereochemical investigations. Its biaryl axis, although being configurationally stable, still has a certain degree of rotational flexibility, rapidly twisting within certain margins, and thus, exerting a dramatic influence on the CD behavior of 1. Therefore, solid-state CD spectroscopy might provide a unique chance to study this flexible compound in a conformationally ‘frozen’ form, as fixed in the crystal. Based on the X-ray derived coordinates of the single conformer found in the crystalline state, CD calculations were performed by three different approaches, viz. by CNDO/S-CI, TD-B3LYP, and DFT/MRCI, each permitting the unambiguous attribution of the absolute axial configuration of dioncophylline A (1) as P, which is in full agreement with the previous assignments. Furthermore, to examine a possible influence of the neighboring molecules in the crystal on the CD behavior of 1, a set of dyads, each consisting of a given ‘central’ molecule and a second one from the nearest neighborhood, were considered at a semiempirical level, as well as a ‘one-piece’ cluster of 16 molecules from the crystal. The results were compared with those obtained by solution and solid-state CD spectroscopy, which confirmed the configurational assignment." @default.
- W2080455541 created "2016-06-24" @default.
- W2080455541 creator A5016093016 @default.
- W2080455541 creator A5024547211 @default.
- W2080455541 creator A5054560399 @default.
- W2080455541 creator A5055470252 @default.
- W2080455541 creator A5059896904 @default.
- W2080455541 creator A5091590042 @default.
- W2080455541 date "2009-07-01" @default.
- W2080455541 modified "2023-10-12" @default.
- W2080455541 title "Quantum chemical CD calculations of dioncophylline A in the solid state" @default.
- W2080455541 cites W1567521909 @default.
- W2080455541 cites W1963902558 @default.
- W2080455541 cites W1970347475 @default.
- W2080455541 cites W1975758354 @default.
- W2080455541 cites W1976851307 @default.
- W2080455541 cites W1982356449 @default.
- W2080455541 cites W1984590048 @default.
- W2080455541 cites W1985376718 @default.
- W2080455541 cites W1986788583 @default.
- W2080455541 cites W1989021984 @default.
- W2080455541 cites W1991043119 @default.
- W2080455541 cites W1997236222 @default.
- W2080455541 cites W2007653144 @default.
- W2080455541 cites W2007970949 @default.
- W2080455541 cites W2013074950 @default.
- W2080455541 cites W2014724090 @default.
- W2080455541 cites W2015546936 @default.
- W2080455541 cites W2022271534 @default.
- W2080455541 cites W2023271753 @default.
- W2080455541 cites W2027235249 @default.
- W2080455541 cites W2028080822 @default.
- W2080455541 cites W2029400161 @default.
- W2080455541 cites W2029422828 @default.
- W2080455541 cites W2032700445 @default.
- W2080455541 cites W2039997055 @default.
- W2080455541 cites W2041166016 @default.
- W2080455541 cites W2044046419 @default.
- W2080455541 cites W2050051207 @default.
- W2080455541 cites W2058210956 @default.
- W2080455541 cites W2059020082 @default.
- W2080455541 cites W2063573801 @default.
- W2080455541 cites W2065947660 @default.
- W2080455541 cites W2072798856 @default.
- W2080455541 cites W2077973224 @default.
- W2080455541 cites W2082337838 @default.
- W2080455541 cites W2084135044 @default.
- W2080455541 cites W2097996812 @default.
- W2080455541 cites W2124708087 @default.
- W2080455541 cites W2143981217 @default.
- W2080455541 cites W2151232699 @default.
- W2080455541 cites W2165602553 @default.
- W2080455541 cites W2510697732 @default.
- W2080455541 cites W2950482970 @default.
- W2080455541 cites W2953059452 @default.
- W2080455541 doi "https://doi.org/10.1016/j.tet.2009.05.024" @default.
- W2080455541 hasPublicationYear "2009" @default.
- W2080455541 type Work @default.
- W2080455541 sameAs 2080455541 @default.
- W2080455541 citedByCount "36" @default.
- W2080455541 countsByYear W20804555412012 @default.
- W2080455541 countsByYear W20804555412013 @default.
- W2080455541 countsByYear W20804555412014 @default.
- W2080455541 countsByYear W20804555412015 @default.
- W2080455541 countsByYear W20804555412016 @default.
- W2080455541 countsByYear W20804555412017 @default.
- W2080455541 countsByYear W20804555412018 @default.
- W2080455541 countsByYear W20804555412019 @default.
- W2080455541 countsByYear W20804555412022 @default.
- W2080455541 countsByYear W20804555412023 @default.
- W2080455541 crossrefType "journal-article" @default.
- W2080455541 hasAuthorship W2080455541A5016093016 @default.
- W2080455541 hasAuthorship W2080455541A5024547211 @default.
- W2080455541 hasAuthorship W2080455541A5054560399 @default.
- W2080455541 hasAuthorship W2080455541A5055470252 @default.
- W2080455541 hasAuthorship W2080455541A5059896904 @default.
- W2080455541 hasAuthorship W2080455541A5091590042 @default.
- W2080455541 hasConcept C105795698 @default.
- W2080455541 hasConcept C107814960 @default.
- W2080455541 hasConcept C115624301 @default.
- W2080455541 hasConcept C121332964 @default.
- W2080455541 hasConcept C147597530 @default.
- W2080455541 hasConcept C147789679 @default.
- W2080455541 hasConcept C159467904 @default.
- W2080455541 hasConcept C164866538 @default.
- W2080455541 hasConcept C178790620 @default.
- W2080455541 hasConcept C185592680 @default.
- W2080455541 hasConcept C18705241 @default.
- W2080455541 hasConcept C199360897 @default.
- W2080455541 hasConcept C2780598303 @default.
- W2080455541 hasConcept C2781285689 @default.
- W2080455541 hasConcept C32891209 @default.
- W2080455541 hasConcept C32909587 @default.
- W2080455541 hasConcept C33923547 @default.
- W2080455541 hasConcept C41008148 @default.
- W2080455541 hasConcept C62520636 @default.
- W2080455541 hasConcept C8010536 @default.
- W2080455541 hasConcept C95306019 @default.