Understanding the Structure of the Hydrogen Bond Network
and Its Influence on Vibrational Spectra in a Prototypical Aprotic
Ionic Liquid
Version 3 2019-09-21, 13:13
Version 2 2018-10-04, 17:22
Version 1 2018-10-04, 13:56
Posted on 2019-09-21 - 13:13
Analysis of the hydrogen
bond network in aprotic ionic liquid 1-ethyl-3-methylimidazolium
bis(trifluoromethylsulfonyl)imide (EMIM-TFSI) has been performed based
on structures obtained from ab initio or classical molecular dynamics
simulations. Statistics of different donor and acceptor atoms and
the amount of chelating or bifurcated bonds has been presented. Most
of the hydrogen bonds in EMIM-TFSI are formed with oxygen atoms as
hydrogen acceptors; and the most probable bifurcated bonds are those
with a mixed pair of oxygen and nitrogen acceptors. Spectral graph
analysis has shown that the cations may form hydrogen bonds with up
to five different anions and the connectivity of the whole hydrogen
bond network is supported mainly by H–O bonds. In the structures
of the liquid simulated via force field-based dynamics, the number
of hydrogen bonds is smaller and fluorine atoms are the most favored
hydrogen acceptors. One-dimensional potential energy profiles for
hydrogen atom displacements and corresponding vibrational frequencies
have been calculated for selected C–H bonds. Individual C–H
stretching frequencies vary by 200–300 cm–1, indicating differences in local environment of hydrogen atoms forming
C–H···O hydrogen bonds.
CITE THIS COLLECTION
DataCite
3 Biotech
3D Printing in Medicine
3D Research
3D-Printed Materials and Systems
4OR
AAPG Bulletin
AAPS Open
AAPS PharmSciTech
Abhandlungen aus dem Mathematischen Seminar der Universität Hamburg
ABI Technik (German)
Academic Medicine
Academic Pediatrics
Academic Psychiatry
Academic Questions
Academy of Management Discoveries
Academy of Management Journal
Academy of Management Learning and Education
Academy of Management Perspectives
Academy of Management Proceedings
Academy of Management Review
Brela, Mateusz
Z.; Kubisiak, Piotr; Eilmes, Andrzej (2018). Understanding the Structure of the Hydrogen Bond Network
and Its Influence on Vibrational Spectra in a Prototypical Aprotic
Ionic Liquid. ACS Publications. Collection. https://doi.org/10.1021/acs.jpcb.8b05839
or
Select your citation style and then place your mouse over the citation text to select it.
SHARE
Usage metrics
Read the peer-reviewed publication
AUTHORS (3)
MB
Mateusz
Z. Brela
PK
Piotr Kubisiak
AE
Andrzej Eilmes