title: Competition of hydrogen, halogen, and pnicogen bonds in the complexes of HArF with XH2P (X=F, Cl, and Br).
abstract: A theoretical study of the complexes formed between HArF and XH2P (X=F, Cl, and Br) has been carried out using ab initio methods (MP2/aug-cc-pVDZ, MP2/aug-cc-pVTZ, and CCSD(T)/aug-cc-pVTZ). Three minima were found, which correspond to a hydrogen-bonded complex (I), a pnicogen-bonded complex (II), and a halogen-bonded complex (III). The pnicogen-bonded complex is the most stable, followed by the hydrogen-bonded complex, and the halogen-bonded complex is the least stable. The Ar-H bond is enhanced in FH2P-HArF-I complex and exhibits a blue shift, while it is weakened in ClH2P-HArF-I and BrH2P-HArF-I complexes and shows a red shift. A blue shift is also found for the distant Ar-H bond in the halogen-bonded and pnicogen-bonded complexes. These complexes have been understood with the electrostatic potentials and symmetry adapted perturbation theory (SAPT) method.
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: Jianbo
authors.initials: J
authors.lastname: Cheng
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Li
authors.forename: Wenzuo
authors.initials: W
authors.lastname: Li
mesh_terms: D001128:Argon / Q000737:chemistry*; D004583:Electrons; D005461:Fluorine / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D017553:Phosphorus Compounds / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D006219:Halogens; D017553:Phosphorus Compounds; D005461:Fluorine; D001128:Argon; D006859:Hydrogen