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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

  • Czech description

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

Result continuities

  • Project

  • 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

  • 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