CompChem and NMR Probing Ionic Liquids

  • Francesca Mocci
  • Aatto Laaksonen
  • Yong-Lei Wang
  • Giuseppe Saba
  • Adolfo Lai
  • Flaminia Cesare Marincola
Part of the Soft and Biological Matter book series (SOBIMA)


Room temperature ionic liquids (RTILs) are salts of organic cations and, most often, inorganic anions. Their most significant difference from inorganic salts is their very much lower melting temperature, which together with their low vapor pressure, high thermal stability, and electrical conductivity make them unique both as neat liquids and as solvents. The high functionality of RTILs in a wide range of applications from Chemistry to Engineering is a result of their tunable interplay of intermolecular interactions from weak Van der Waals to strong Coulombic, in combination of being liquids at/close-to room temperature. The highly complex landscape of interactions of these organic–inorganic structures makes it challenging to study them experimentally and using computer modeling. The combination of experimental and computational techniques is thus of great importance to obtain reliable computational models of RTILs and insightful interpretation of experimental data. In this Chapter, we wish to show the readers how the combination of powerful techniques such as Nuclear Magnetic Resonance (NMR) spectroscopy and Molecular Dynamics (MD) simulations and Quantum Chemistry can be successfully used to provide a detailed and reliable picture of the structure and dynamics of RTILs. Structural information obtained from measurements of NMR chemical shift and nuclear Overhauser effect (NOE) effects can be fully interpreted from radial, spatial, and population distribution functions calculated in simulations. Dynamical information can be obtained from NMR relaxation and diffusion measurements and interpreted using the information provided by MD simulations. This is true for all types of molecular systems. However, in the case of RTILs, both in experiments and in modeling we often need to go beyond standard approaches.


Nuclear Magnetic Resonance Ionic Liquid Molecular Dynamics Simulation Electric Field Gradient Nuclear Magnetic Resonance Spectroscopy 











Computational chemistry


Chemical shift anisotropy






Density functional theory


Electric field gradient






Hydrogen bond


Molecular dynamics


Molecular mechanical


N,N-dimethyl-pyrrolidinium bis(trifluoromethanesulfonyl)-imide


Mean square displacement


Nuclear overhauser effect


Nuclear magnetic resonance




Pulsed field-gradient spin-echo


Paramagnetic relaxation


Quantum mechanical


Quadrupolar relaxation


Room temperature ionic liquid


Radial distribution function


Scalar coupling


Spatial distribution function




Time correlation functions






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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Francesca Mocci
    • 1
  • Aatto Laaksonen
    • 2
  • Yong-Lei Wang
    • 2
  • Giuseppe Saba
    • 1
  • Adolfo Lai
    • 1
  • Flaminia Cesare Marincola
    • 1
  1. 1.Dipartimento di Scienze Chimiche e GeologicheUniversità di Cagliari, Cittadella Universitaria di MonserratoMonserratoItaly
  2. 2.Arrhenius Laboratory, Division of Physical Chemistry, Department of Materials and Environmental ChemistryStockholm UniversityStockholmSweden

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