The relative roles of electrostatics and dispersion in the stabilization of halogen bonds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00398641" target="_blank" >RIV/61388963:_____/13:00398641 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c3cp52768a" target="_blank" >http://dx.doi.org/10.1039/c3cp52768a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c3cp52768a" target="_blank" >10.1039/c3cp52768a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds

Popis výsledku v původním jazyce

In this work we highlight recent work aimed at the characterization of halogen bonds. Here we discuss the origins of the sigma-hole, the modulation of halogen bond strength by changing of neighboring chemical groups (i.e. halogen bond tuning), the performance of various computational methods in treating halogen bonds, and the strength and character of the halogen bond, the dihalogen bond, and two hydrogen bonds in bromomethanol dimers (which serve as model complexes) are compared. Symmetry adapted perturbation theory analysis of halogen bonding complexes indicates that halogen bonds strongly depend on both dispersion and electrostatics. The electrostatic interaction that occurs between the halogen sigma-hole and the electronegative halogen bond donor is responsible for the high degree of directionality exhibited by halogen bonds. Because these noncovalent interactions have a strong dispersion component, it is important that the computational method used to treat a halogen bonding syste

Název v anglickém jazyce

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds

Popis výsledku anglicky

In this work we highlight recent work aimed at the characterization of halogen bonds. Here we discuss the origins of the sigma-hole, the modulation of halogen bond strength by changing of neighboring chemical groups (i.e. halogen bond tuning), the performance of various computational methods in treating halogen bonds, and the strength and character of the halogen bond, the dihalogen bond, and two hydrogen bonds in bromomethanol dimers (which serve as model complexes) are compared. Symmetry adapted perturbation theory analysis of halogen bonding complexes indicates that halogen bonds strongly depend on both dispersion and electrostatics. The electrostatic interaction that occurs between the halogen sigma-hole and the electronegative halogen bond donor is responsible for the high degree of directionality exhibited by halogen bonds. Because these noncovalent interactions have a strong dispersion component, it is important that the computational method used to treat a halogen bonding syste

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

<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

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

15

Číslo periodika v rámci svazku

41

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

17742-17751

Kód UT WoS článku

000325400600002

EID výsledku v databázi Scopus

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