Reactions catalyzed within inorganic and organic materials and at electrochemical interfaces commonly occur at high coverage and in condensed media, causing turnover rates to depend strongly on interfacial structure and composition, 4432-31-9, Name is 2-Morpholinoethanesulfonic acid, SMILES is OS(=O)(=O)CCN1CCOCC1, in an article , author is Zhou, Lin, once mentioned of 4432-31-9, Recommanded Product: 2-Morpholinoethanesulfonic acid.
Theoretical investigation of gold(I)-catalyzed intramolecular SEAr in isoxazole derivatives: Mechanisms, origin of regioselectivity, and role of hydrogen acceptor
A detailed theoretical study on the mechanism and regioselectivity of the Au(I)-catalyzed intramolecular electrophilic aromatic substitution (SEAr) in 4-substituted isoxazole derivatives is reported, using two model substrates, 4-(1-methylpropargyloxy)isoxazole (Series A) and 4-(1-methyl propargylamino)isoxazole (Series B). The obtained theoretical data reveal similar energy profiles in both series for the 6 endo dig heteroatom-assisted SEAr to form an alkenyl Au(I) intermediate. Then, in the series A, the 1,3-H-shift assisted by the 4-propargyloxyisoxazole leads to a final product and the catalyst regeneration. In contrast, in the series B, the elimination of proton by N-phenylbenzaldimine additive results in an iminium cation and dihydropyridine. In the next step, a hydride from dihydropyridine is accepted by the iminium cation to furnish pyridinium and N-benzylidenebenzenaminium species. Subsequently, protodeauration leads to a final product and N-phenylbenzylamine along with the catalyst regeneration. In the absence of N-phenylbenzaldimine additive, 4-(1-methylpropargylamino) isoxazole accepts the hydride instead of N-phenylbenzylamine and causes the consumption of the reactants, thus accounting for a low product yield. Furthermore, the regioselectivity and its origin as well as the rationalization of the deuterium labeling experiments are also examined and discussed in detail.
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Reference:
Isoxazole – Wikipedia,
,Isoxazole | C3H3NO – PubChem