title: Energetic effects between halogen bonds and anion-π or lone pair-π interactions: a theoretical study.
abstract: Energetic effects between halogen bonds and anion-π or lone pair-π interactions have been investigated by means of ab initio MP2 calculations. 1,4-diiodo-perfluorobenzene, a very effective building block for crystal engineering based on halogen bonding, is selected in this work both as electron-deficient π aromatic ring and as halogen bond donor. Additive and diminutive effects are observed when halogen bonds and anion-π/lone pair-π interactions coexist in the same complex, which can be ascribed to the same direction of charge transfer for the two interactions. These effects have been analyzed in detail by the structural, energetic, and AIM properties of the complexes. Finally, experimental evidence of the combination of the interactions has been obtained from the Cambridge Structural Database.
authors.affiliation: Key Laboratory for Advanced Materials and Department of Chemistry, East China University of Science and Technology, Shanghai, 200237, China. yxlu@ecust.edu.cn
authors.forename: Yunxiang
authors.initials: Y
authors.lastname: Lu
authors.forename: Yingtao
authors.initials: Y
authors.lastname: Liu
authors.forename: Haiying
authors.initials: H
authors.lastname: Li
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhu
authors.forename: Honglai
authors.initials: H
authors.lastname: Liu
authors.forename: Weiliang
authors.initials: W
authors.lastname: Zhu
mesh_terms: D000838:Anions / Q000737:chemistry; D006219:Halogens / Q000737:chemistry*; D006846:Hydrocarbons, Halogenated / Q000737:chemistry*; D008968:Molecular Conformation; D011789:Quantum Theory
chemical_list: D000838:Anions; D006219:Halogens; D006846:Hydrocarbons, Halogenated