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- W4322008538 abstract "Abstract The self‐organization of functionalized diamines, 1‐acetyl‐1,3‐bis(haloarylamines), from three molecules of acetylene and two molecules of haloanilines in the KOH/DMSO superbase medium, has been analyzed quantum chemically in some detail in the framework of the B2PLYP(D3)/6‐311+G**//B3LYP/6‐31+G* approach. We have established that the diamines are constructed in a cascade manner via the sequential alternating additions of haloaniline anions to acetylene. The reaction sequence is catalyzed by a superbase pentacoordinated complex, KOH ⋅ 5DMSO, where the hydroxide ion is significantly separated from the potassium cation (the K−OH bond length is by 0.4–0.5 Å longer than in the bare KOH molecule). The latter imparts pronounced superbasicity to the complex and provides for a shuttle‐like proton transfer (H + +OH − =H 2 O) during the whole cascade process." @default.
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- W4322008538 date "2023-03-08" @default.
- W4322008538 modified "2023-09-26" @default.
- W4322008538 title "Quantum‐Chemical Insight into Self‐Organization of Complex Molecules from Acetylene and Anilines Catalyzed by Superbase KOH/DMSO: One‐Pot Cascade Assembly of 1,3‐Bis(arylamines)" @default.
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- W4322008538 doi "https://doi.org/10.1002/ajoc.202300042" @default.
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