Polar Flattening and the Strength of Halogen Bonding

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33157060" target="_blank" >RIV/61989592:15310/15:33157060 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/15:00450828
Result on the web
<a href="http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00687" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00687</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.5b00687" target="_blank" >10.1021/acs.jctc.5b00687</a>

Result language
angličtina
Original language name
Polar Flattening and the Strength of Halogen Bonding
Original language description
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%.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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