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Computing the 1 H NMR Spectrum of a Bulk Ionic Liquid from Snapshots of Car–Parrinello Molecular Dynamics Simulations
Author(s) -
Bagno Alessandro,
D'Amico Fabio,
Saielli Giacomo
Publication year - 2007
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600725
Subject(s) - ionic liquid , molecular dynamics , chemistry , proton , ion , chemical shift , yield (engineering) , proton nmr , chemical physics , computational chemistry , ionic bonding , nuclear magnetic resonance spectroscopy , organic chemistry , thermodynamics , physics , catalysis , quantum mechanics
We have investigated the performance of several computational protocols in predicting the NMR spectrum of a molecular ion in a complex liquid phase such as an ionic liquid. To do this, we computed the proton NMR chemical shifts of the 1‐ethyl‐3‐methylimidazolium cation [emim] + in [emim][Cl]. Environmental effects on the imidazolium ring proton chemical shifts are quite significant and must be taken into account explicitly. Calculations performed on the isolated imidazolium cation as well as on the [emim][Cl] ion pair grossly fail to reproduce the correct spacing between proton signals. In contrast, calculations performed on clusters extracted from the trajectory of a Car–Parrinello molecular dynamics simulation yield very good results.