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

Result code in 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>

Alternative codes found

RIV/61388963:_____/13:00394422

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CE - Biochemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2013

Confidentiality

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

Name of the periodical

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

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Volume of the periodical

19

Issue of the periodical within the volume

7

Country of publishing house

DE - GERMANY

Number of pages

5

Pages from-to

2879-2883

UT code for WoS article

000320954600023

EID of the result in the Scopus database

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