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Polar Flattening and the Strength of Halogen Bonding
- 1.0450828 - ÚOCHB 2016 RIV US eng J - Journal Article
Sedlák, Robert - Kolář, Michal H. - Hobza, Pavel
Polar Flattening and the Strength of Halogen Bonding.
Journal of Chemical Theory and Computation. Roč. 11, č. 10 (2015), s. 4727-4732. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * interaction energies * halogen bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
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 angstrom and 10-15% in absolute and relative values, respectively. These geometrical changes induce differences in the stabilization energy up to 20%.
Permanent Link: http://hdl.handle.net/11104/0252369
Number of the records: 1