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• W2999679419 abstract "Abstract A computational study with the M06/B3LYP density functional is carried out to explore the effects of additives C 5 H 5 NO vs. PhNO on the gold‐catalyzed dehydrogenative heterocyclization of 2‐(1‐alkynyl)‐2‐alken‐1‐ones to form 2,3‐furan‐fused carbocycles. The following three conclusions are obtained based on our theoretical calculations. (a) The Au(I) catalyst plays a crucial role on the intramolecular cyclization reaction. (b) Both additives C 5 H 5 NO and PhNO as the proton shuttle can assist proton‐transfer through a two‐step proton‐transfer mechanism including the protonation of additive and the deprotonation of additive‐H + , whereas the catalytic capability of PhNO is weaker than that of C 5 H 5 NO (energy barrier: 90.6 vs. 33.2 kJ/mol). (c) C 5 H 5 NO‐H + has stronger stability comparing with PhNO‐H + because the basicity of C 5 H 5 NO is stronger than that of PhNO, which cause that the energy barrier of ts3 + PhNO‐H + (131.5 kJ/mol) is higher than that of ts3 + C 5 H 5 NO‐H + (60.5 kJ/mol) in the intermolecular addition. Therefore, the base strength is the primary factor that controls the catalytic capability of additives C 5 H 5 NO vs. PhNO. These studies are expected to improve our understanding of Au(I)‐catalyzed reactions involving additive as the cocatalyst and to provide guidance for the future design of new catalysts and new reactions." @default.
• W2999679419 created "2020-01-23" @default.
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• W2999679419 date "2020-01-16" @default.
• W2999679419 modified "2023-10-16" @default.
• W2999679419 title "DFT Study on the Gold(I)‐Catalyzed Dehydrogenative Heterocyclization of <i>2</i> ‐( <i>1</i> ‐Alkynyl)‐ <i>2</i> ‐alken‐ <i>1</i> ‐ones to form <i>2,3</i> ‐Furan‐Fused Carbocycles: Effects of Additives C _<i>5</i> H _<i>5</i> NO <i>vs.</i> PhNO" @default.
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• W2999679419 doi "https://doi.org/10.1002/aoc.5443" @default.
• W2999679419 hasPublicationYear "2020" @default.
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