Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148162" target="_blank" >RIV/61989592:15310/13:33148162 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/13:00394422

Výsledek na webu

<a href="http://link.springer.com/article/10.1007%2Fs00894-012-1727-2" target="_blank" >http://link.springer.com/article/10.1007%2Fs00894-012-1727-2</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-012-1727-2" target="_blank" >10.1007/s00894-012-1727-2</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

Popis výsledku v původním jazyce

O-HaEuro broken vertical bar X and O-HaEuro broken vertical bar O H-bonds as well as C-XaEuro broken vertical bar X dihalogen and C-XaEuro broken vertical bar O halogen bonds have been investigated in halomethanol dimers (bromomethanol dimer, iodomethanol dimer, difluorobromomethanolaEuro broken vertical bar bromomethanol complex and difluoroiodomethanolaEuro broken vertical bar iodomethanol complex). Structures of all complexes were optimized at the counterpoise-corrected MP2/cc-pVTZ level and single-point energies were calculated at the CCSD(T)/aug-cc-pVTZ level. Energy decomposition for the bromomethanol dimer complex was performed using the DFT-SAPT method based on the aug-cc-pVTZ basis set. OHaEuro broken vertical bar O and OHaEuro broken verticalbar X H-bonds are systematically the strongest in all complexes investigated, with the former being the strongest bond. Halogen and dihalogen bonds, being of comparable strength, are weaker than both H-bonds but are still significant. Th

Název v anglickém jazyce

Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

Popis výsledku anglicky

O-HaEuro broken vertical bar X and O-HaEuro broken vertical bar O H-bonds as well as C-XaEuro broken vertical bar X dihalogen and C-XaEuro broken vertical bar O halogen bonds have been investigated in halomethanol dimers (bromomethanol dimer, iodomethanol dimer, difluorobromomethanolaEuro broken vertical bar bromomethanol complex and difluoroiodomethanolaEuro broken vertical bar iodomethanol complex). Structures of all complexes were optimized at the counterpoise-corrected MP2/cc-pVTZ level and single-point energies were calculated at the CCSD(T)/aug-cc-pVTZ level. Energy decomposition for the bromomethanol dimer complex was performed using the DFT-SAPT method based on the aug-cc-pVTZ basis set. OHaEuro broken vertical bar O and OHaEuro broken verticalbar X H-bonds are systematically the strongest in all complexes investigated, with the former being the strongest bond. Halogen and dihalogen bonds, being of comparable strength, are weaker than both H-bonds but are still significant. Th

Druh

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

CEP obor

CE - Biochemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

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

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Svazek periodika

19

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

5

Strana od-do

2879-2883

Kód UT WoS článku

000320954600023

EID výsledku v databázi Scopus

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