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. 2014 Sep 19;16(18):4722-5.
doi: 10.1021/ol502099j. Epub 2014 Aug 29.

Halogen bonding of (iodoethynyl)benzene derivatives in solution

Oliver Dumele  1 , Dino Wu, Nils Trapp, Nancy Goroff, François Diederich
Affiliations
Free article

Halogen bonding of (iodoethynyl)benzene derivatives in solution

Oliver Dumele et al. Org Lett. .
Free article

Abstract

Halogen bonding (XB) between (iodoethynyl)benzene donors and quinuclidine in benzene affords binding free enthalpies (ΔG, 298 K) between -1.1 and -2.4 kcal mol(-1), with a strong LFER with the Hammett parameter σpara. The enthalpic driving force is compensated by an unfavorable entropic term. The binding affinity of XB acceptors increases in the order pyridine < C═O < S═O < P═O < quinuclidine. Diverse XB packing motifs are observed in the solid state.

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