title: The structure, properties, and nature of HArF-benzene complex: redshift and blueshift of Ar-H stretch frequency and rare gas atomic number dependence of hydrogen bonds.
abstract: Ab initio calculations have been performed for the complexes of benzene with HArF, HKrF, and HXeF. The computed results indicate that the complexes of benzene-HArF exist in different conformations and among them those with π-hydrogen bonds are the more stable than those with C-H···F hydrogen bonds. Interestingly, the Ar-H stretching frequency is redshifted in the more stable isomer and blueshifted in the less stable form. The Ng (Ng=Ar, Kr, and Xe) atomic number dependence of the Ng-H···π and C-H···F hydrogen bonds has been explored. The result indicates that the strength of Ng-H···π and C-H···F hydrogen bonds is weakened with the increase of Ng atomic number. Natural bond orbital analysis has been performed to understand the interaction nature, frequency shift of H-Ng stretch, and dependence of Ng-H···π and C-H···F hydrogen bonds on the Ng atomic number.
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, PR China.
authors.forename: Xiaofeng
authors.initials: X
authors.lastname: Liu
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Li
authors.forename: Ran
authors.initials: R
authors.lastname: Li
authors.forename: Wenzuo
authors.initials: W
authors.lastname: Li
authors.forename: Jianbo
authors.initials: J
authors.lastname: Cheng
mesh_terms: D001128:Argon / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry*; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D055620:Optical Phenomena; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D001128:Argon; D001554:Benzene