title: Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides.
abstract: The interactions between the H atom of borazine and hydrogen halide (HX, X = F, Cl, Br, and I) have been studied systematically. Four structures (a, b, c, and d) have been observed. The cyclic structure a is combined through a NH···X hydrogen bond and a BH···HX dihydrogen bond, a NH···X hydrogen bond and a BH···X halogen-hydride interaction are responsible for the cyclic structure b, structures c and d are maintained by a dihydrogen bond and a halogen-hydride interaction, respectively. Structures a and b are stable in energy, while structures c and d are unstable in energy. Structures a and b can transform each other through structure c or d. The interaction mode and strength are related to the nature of HX. The cation-π interaction of borazine with Li(+) and Mg(2+) causes a change in the interaction mode in structures a and b, and has an enhancing effect on the interaction strength in a and b.
authors: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
authors: Hongying
authors: H
authors: Zhuo
authors: Qingzhong
authors: Q
authors: Li
authors: Xiulin
authors: X
authors: An
authors: Wenzuo
authors: W
authors: Li
authors: Jianbo
authors: J
authors: Cheng
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D002412:Cations / Q000737:chemistry; D006219:Halogens / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D001896:Boron Compounds; D002412:Cations; D006219:Halogens; D008670:Metals; D006859:Hydrogen; C522695:borazine