Halogen Bonding of (Iodoethynyl)benzene Derivatives in Solution

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• 作者：Oliver Dumele ; Dino Wu ; Nils Trapp ; Nancy Goroff ; Fran莽ois Diederich
• 刊名：Organic Letters
• 出版年：2014
• 出版时间：September 19, 2014
• 年：2014
• 卷：16
• 期：18
• 页码：4722-4725
• 全文大小：309K
• ISSN：1523-7052

文摘

Halogen bonding (XB) between (iodoethynyl)benzene donors and quinuclidine in benzene affords binding free enthalpies (螖G, 298 K) between 鈭?.1 and 鈭?.4 kcal mol^鈥?, with a strong LFER with the Hammett parameter 蟽_para. The enthalpic driving force is compensated by an unfavorable entropic term. The binding affinity of XB acceptors increases in the order pyridine < C鈺怬 < S鈺怬 < P鈺怬 < quinuclidine. Diverse XB packing motifs are observed in the solid state.