title: Communication: Competition between π···π interaction and halogen bond in solution: a combined 13C NMR and density functional theory study.
abstract: Competition between π···π interaction and halogen bond in solution has been investigated by using carbon nuclear magnetic resonance spectroscopy ((13)C NMR) combined with density functional theory calculation. Both experimental and theoretical results clearly show that there are no C-Cl···π or C-Br···π halogen bonds and only the π···π interactions exist in the binary liquid mixtures of C(6)D(6) with C(6)F(5)Cl and C(6)F(5)Br, respectively. The case is totally different for the binary liquid mixtures of C(6)D(6) with C(6)F(5)I in which the C-I···π halogen bonds not the π···π interactions are present. The important role of entropy in the competition between π···π interaction and halogen bond in solution was also discussed.
authors.affiliation: College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.forename: Baoming
authors.initials: B
authors.lastname: Ji
authors.forename: Anmin
authors.initials: A
authors.lastname: Tian
authors.forename: Weizhou
authors.initials: W
authors.lastname: Wang