title: Investigations into the nature of halogen- and hydrogen-bonding interactions of some heteroaromatic rings with dichlorine monoxide.
abstract: We have studied the structures, properties, and nature of halogen- and hydrogen-bonding interactions between some heteroaromatic rings (C(5)H(5)N, C(4)H(4)O, and C(4)H(4)S) with Cl(2)O at the MP2/aug-cc-pVTZ level. We also considered the solvent effect on the halogen bonds and hydrogen bonds in the C(5)H(5)N-Cl(2)O complexes and found that the solvent has a weakening effect on the π-type halogen bond and hydrogen bond but a prominent enhancing effect on σ-type halogen bond. The complexes have also been analyzed with symmetry adapted perturbation theory method (SAPT).
authors.affiliation: School of Pharmaceutical and Chemical Engineering, Taizhou University, Jiaojiang, 318000, Zhejiang Province, People's Republic of China, nfjywu@163.com.
authors.forename: Junyong
authors.initials: J
authors.lastname: Wu