title: Polar flattening and the strength of halogen bonding.
abstract: The effect of polar flattening on the stability of 32 halogen-bonded complexes was investigated by utilizing CCSD(T)/CBS, DFT, and DFT-SAPT/CBS methods. It is shown that the value of polar flattening increases with the decreasing value of studied isodensity. For the complexes investigated, the polar flattening based on the isodensity of 0.001 au reaches 0.2-0.3 Å and 10-15% in absolute and relative values, respectively. These geometrical changes induce differences in the stabilization energy up to 20%.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , 166 10 Prague 6, Czech Republic.|Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University , 771 46 Olomouc, Czech Republic.
authors.forename: Robert
authors.initials: R
authors.lastname: Sedlak
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , 166 10 Prague 6, Czech Republic.|Institute of Neuroscience and Medicine (INM-9) and the Institute for Advanced Simulations (IAS-5), Forschungszentrum Jülich GmbH , 52428 Jülich, North Rhine-Westphalia, Germany.
authors.forename: Michal H
authors.initials: MH
authors.lastname: Kolář
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , 166 10 Prague 6, Czech Republic.|Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University , 771 46 Olomouc, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Hobza
mesh_terms: D006219:Halogens / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D006219:Halogens