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  4. Molecular structure, vibrational spectra, and hydrogen bonding of the ionic liquid 1-ethyl-3methyl-1H-imidazolium tetrafluoroborate
 
research article

Molecular structure, vibrational spectra, and hydrogen bonding of the ionic liquid 1-ethyl-3methyl-1H-imidazolium tetrafluoroborate

Katsyuba, SA
•
Dyson, PJ  
•
Vandyukova, EE
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2004
HELVETICA CHIMICA ACTA

The IR and Raman spectra and conformations of the ionic liquid 1-ethyl-3-methyl-1H-imidazolium tetrafluoroborate, [EMIM][BF4] (6), were analyzed within the framework of scaled quantum mechanics (SQM). It was shown that SQM successfully reproduced the spectra of the ionic liquid. The computations revealed that normal modes of the EMIM+ (.) BF4- ion pair closely resemble those of the isolated ions EMIM+ and BF4-, except for the antisymmetric BF stretching vibrations of the anion, and the out-of-plane and stretching vibrations of the H-C(2) moiety of the cation. The most plausible explanation for the pronounced changes of the latter vibrations upon ion-pair formation is the H-bonding between H-C(2) and BF4-. However, these weak H-bonds are of minor importance compared with the Coulomb interactions between the ions that keep them closely associated even in dilute CD2Cl2 Solutions. According to the 'gas-phase' computations, in these associates, the BF4- anion is positioned over the imidazolium ring of the EMIM+ cation and has short contacts not only with the H-C(2) of the latter, but also with a proton of the Me-N(3) group.

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Type
research article
DOI
10.1002/hlca.200490228
Author(s)
Katsyuba, SA
Dyson, PJ  
Vandyukova, EE
Chernova, AV
Vidis, A  
Date Issued

2004

Published in
HELVETICA CHIMICA ACTA
Volume

87

Issue

10

Start page

2556

End page

2565

Subjects

imidazolium salts

•

molten-salts

•

hexafluorophosphate

•

exchange

•

chloride

•

energy

•

model

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCOM  
Available on Infoscience
November 9, 2005
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/219892
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