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000281888 1001_ $$0P:(DE-HGF)0$$aSedlak, Robert$$b0
000281888 245__ $$aPolar Flattening and the Strength of Halogen Bonding
000281888 260__ $$aWashington, DC$$bAmerican Chemical Society (ACS)$$c2015
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000281888 520__ $$aThe 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%.
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000281888 7001_ $$0P:(DE-HGF)0$$aKolář, Michal H.$$b1
000281888 7001_ $$0P:(DE-HGF)0$$aHobza, Pavel$$b2$$eCorresponding author
000281888 773__ $$0PERI:(DE-600)2166976-4$$a10.1021/acs.jctc.5b00687$$gVol. 11, no. 10, p. 4727 - 4732$$n10$$p4727 - 4732$$tJournal of chemical theory and computation$$v11$$x1549-9626$$y2015
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