Polarization-induced sigma-holes and hydrogen bonding
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00378900" target="_blank" >RIV/61388963:_____/12:00378900 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-011-1263-5" target="_blank" >http://dx.doi.org/10.1007/s00894-011-1263-5</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-011-1263-5" target="_blank" >10.1007/s00894-011-1263-5</a>
Alternative languages
Result language
angličtina
Original language name
Polarization-induced sigma-holes and hydrogen bonding
Original language description
The strong collinear polarizability of the A-H bond in A-H...B hydrogen bonds is shown to lead to an enhanced sigma-hole on the donor hydrogen atom and hence to stronger hydrogen bonding. This effect helps to explain the directionality of hydrogen bonds,the well known cooperative effect in hydrogen bonding, and the occurrence of blue-shifting. The latter results when significant additional electron density is shifted into the A-H bonding region by the polarization effect. The shift in the A-H stretching frequency is shown to depend essentially linearly on the calculated atomic charge on the donor hydrogen for all donors in which A belongs to the same row of the periodic table. A further result of the polarization effect, which is also expected for other sigma-hole bonds, is that the strength of the non-covalent interaction depends strongly on external electric fields.
Czech name
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Czech description
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Classification
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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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
6
Country of publishing house
CZ - CZECH REPUBLIC
Number of pages
9
Pages from-to
2461-2469
UT code for WoS article
000304621400019
EID of the result in the Scopus database
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