Matches in SemOpenAlex for { <https://semopenalex.org/work/W2736347374> ?p ?o ?g. }
- W2736347374 endingPage "5477" @default.
- W2736347374 startingPage "5466" @default.
- W2736347374 abstract "Quantum chemical reaction path finding methods are herein used to investigate the mechanism of Pd-catalyzed distal functionalization of piperidine, as reported by Sanford. These methods allowed navigation of a complex reaction landscape with multiple reactants interacting at all key steps of the proposed catalytic cycle. A multistep cycle is shown to conceptually begin with substrate ligation and Pd(II)-catalyzed C–H activation, which occurs through concerted metalation–deprotonation. In subsequent steps, the kinetic and thermodynamic profiles for oxidative addition, reductive elimination, and catalyst regeneration show why excess Cs salts and ArI were required in the experiment. Specifically, excess ArI is necessary to thermodynamically overcome the high energy of the C–H activated intermediate and allow oxidative addition to be favorable, and excess Cs salt is needed to sequester reaction byproducts during oxidative addition and catalyst regeneration. The overall catalytic profile is consistent with rat..." @default.
- W2736347374 created "2017-07-31" @default.
- W2736347374 creator A5042777510 @default.
- W2736347374 creator A5045210039 @default.
- W2736347374 date "2017-07-21" @default.
- W2736347374 modified "2023-09-24" @default.
- W2736347374 title "Simulated Mechanism for Palladium-Catalyzed, Directed γ-Arylation of Piperidine" @default.
- W2736347374 cites W1498073544 @default.
- W2736347374 cites W1836824278 @default.
- W2736347374 cites W1926827464 @default.
- W2736347374 cites W1949559959 @default.
- W2736347374 cites W1964827022 @default.
- W2736347374 cites W1964837435 @default.
- W2736347374 cites W1966182479 @default.
- W2736347374 cites W1971275758 @default.
- W2736347374 cites W1972579534 @default.
- W2736347374 cites W1972789853 @default.
- W2736347374 cites W1975240837 @default.
- W2736347374 cites W1975708211 @default.
- W2736347374 cites W1978686301 @default.
- W2736347374 cites W1980319243 @default.
- W2736347374 cites W1980934047 @default.
- W2736347374 cites W1983576974 @default.
- W2736347374 cites W1984033031 @default.
- W2736347374 cites W1985353991 @default.
- W2736347374 cites W1985736474 @default.
- W2736347374 cites W1985886459 @default.
- W2736347374 cites W1991029743 @default.
- W2736347374 cites W1994390276 @default.
- W2736347374 cites W2004226047 @default.
- W2736347374 cites W2005208611 @default.
- W2736347374 cites W2005661768 @default.
- W2736347374 cites W2005733478 @default.
- W2736347374 cites W2006758620 @default.
- W2736347374 cites W2008036052 @default.
- W2736347374 cites W2010780525 @default.
- W2736347374 cites W2011114654 @default.
- W2736347374 cites W2011215428 @default.
- W2736347374 cites W2011976466 @default.
- W2736347374 cites W2022191185 @default.
- W2736347374 cites W2022950330 @default.
- W2736347374 cites W2023271753 @default.
- W2736347374 cites W2026172453 @default.
- W2736347374 cites W2027611895 @default.
- W2736347374 cites W2028824397 @default.
- W2736347374 cites W2032407963 @default.
- W2736347374 cites W2036431015 @default.
- W2736347374 cites W2037990337 @default.
- W2736347374 cites W2038974680 @default.
- W2736347374 cites W2043131141 @default.
- W2736347374 cites W2044490585 @default.
- W2736347374 cites W2046812102 @default.
- W2736347374 cites W2049477866 @default.
- W2736347374 cites W2054746493 @default.
- W2736347374 cites W2055580127 @default.
- W2736347374 cites W2056637308 @default.
- W2736347374 cites W2057185239 @default.
- W2736347374 cites W2058091693 @default.
- W2736347374 cites W2060699278 @default.
- W2736347374 cites W2060953989 @default.
- W2736347374 cites W2062340175 @default.
- W2736347374 cites W2062477343 @default.
- W2736347374 cites W2066309940 @default.
- W2736347374 cites W2067433167 @default.
- W2736347374 cites W2068617439 @default.
- W2736347374 cites W2072171392 @default.
- W2736347374 cites W2072356342 @default.
- W2736347374 cites W2075107276 @default.
- W2736347374 cites W2075687777 @default.
- W2736347374 cites W2076044769 @default.
- W2736347374 cites W2078410967 @default.
- W2736347374 cites W2082903593 @default.
- W2736347374 cites W2085877149 @default.
- W2736347374 cites W2098155891 @default.
- W2736347374 cites W2112850441 @default.
- W2736347374 cites W2114934455 @default.
- W2736347374 cites W2118312695 @default.
- W2736347374 cites W2125014016 @default.
- W2736347374 cites W2126736342 @default.
- W2736347374 cites W2136935607 @default.
- W2736347374 cites W2143786105 @default.
- W2736347374 cites W2143981217 @default.
- W2736347374 cites W2148284063 @default.
- W2736347374 cites W2157231069 @default.
- W2736347374 cites W2158177761 @default.
- W2736347374 cites W2158208648 @default.
- W2736347374 cites W2158930657 @default.
- W2736347374 cites W2162047917 @default.
- W2736347374 cites W2164318957 @default.
- W2736347374 cites W2233694737 @default.
- W2736347374 cites W2274065502 @default.
- W2736347374 cites W2278391238 @default.
- W2736347374 cites W2295903471 @default.
- W2736347374 cites W2301015435 @default.
- W2736347374 cites W2314473542 @default.
- W2736347374 cites W2316321048 @default.
- W2736347374 cites W2320108646 @default.
- W2736347374 cites W2322474591 @default.