Journal Article

FZJ-2016-01550

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Polar Flattening and the Strength of Halogen Bonding

Sedlak, R. ; Kolář, M. H.FZJ* ; Hobza, P. (Corresponding author)

2015
American Chemical Society (ACS) Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jctc.5b00687

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%.

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Contributing Institute(s):

1. Computational Biomedicine (INM-9)
2. Computational Biomedicine (IAS-5)

Research Program(s):

1. 574 - Theory, modelling and simulation (POF3-574) (POF3-574)

Appears in the scientific report 2016

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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