Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00422177" target="_blank" >RIV/61388963:_____/13:00422177 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00894-012-1428-x" target="_blank" >http://dx.doi.org/10.1007/s00894-012-1428-x</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-012-1428-x" target="_blank" >10.1007/s00894-012-1428-x</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

Popis výsledku v původním jazyce

In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzeneaEuro broken vertical bar acetone complexes (halo = chloro, bromo, and iodo). In this work, we have examined the originsof these halogen bonds (excluding the iodo systems), more specifically, the relative contributions of electrostatic and dispersion forces in these interactions and how these contributions change when halogen sigma-holes are modified. These studies havebeen carried out using density functional symmetry adapted perturbation theory (DFT-SAPT) and through analyses of intermolecular correlation energies and molecular electrostatic potentials. It is found that electrostatic and dispersion contributions to attraction in halogen bonds vary from complex to complex, but are generally quite similar in magnitude. Not surprisingly, increasing the size and positive nature of a halogen's sigma-hole dramatically enhances the strength of the electrost

Název v anglickém jazyce

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

Popis výsledku anglicky

In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzeneaEuro broken vertical bar acetone complexes (halo = chloro, bromo, and iodo). In this work, we have examined the originsof these halogen bonds (excluding the iodo systems), more specifically, the relative contributions of electrostatic and dispersion forces in these interactions and how these contributions change when halogen sigma-holes are modified. These studies havebeen carried out using density functional symmetry adapted perturbation theory (DFT-SAPT) and through analyses of intermolecular correlation energies and molecular electrostatic potentials. It is found that electrostatic and dispersion contributions to attraction in halogen bonds vary from complex to complex, but are generally quite similar in magnitude. Not surprisingly, increasing the size and positive nature of a halogen's sigma-hole dramatically enhances the strength of the electrost

Druh

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

CEP obor

CE - Biochemie

OECD FORD obor

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Projekt

<a href="/cs/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Řízení struktury a funkce biomolekul na molekulové úrovni: souhra teorie a experimentu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

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

19

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

9

Strana od-do

4651-4659

Kód UT WoS článku

000326193200005

EID výsledku v databázi Scopus

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