TY  - JOUR
AU  - Sedlak, Robert
AU  - Kolář, Michal H.
AU  - Hobza, Pavel
TI  - Polar Flattening and the Strength of Halogen Bonding
JO  - Journal of chemical theory and computation
VL  - 11
IS  - 10
SN  - 1549-9626
CY  - Washington, DC
PB  - American Chemical Society (ACS)
M1  - FZJ-2016-01550
SP  - 4727 - 4732
PY  - 2015
AB  - 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%.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000362921700021
C6  - pmid:26574261
DO  - DOI:10.1021/acs.jctc.5b00687
UR  - https://juser.fz-juelich.de/record/281888
ER  -