Polarization-induced sigma-holes and hydrogen bonding

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Polarization-induced sigma-holes and hydrogen bonding

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Polarization-induced sigma-holes and hydrogen bonding

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

—

Svazek periodika

18

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

9

Strana od-do

2461-2469

Kód UT WoS článku

000304621400019

EID výsledku v databázi Scopus

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