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Ionic Liquids from Theoretical Investigations

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Ionic Liquids

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 290))

Abstract

Theoretical investigations of ionic liquids are reviewed. Three main cate-gories are discussed, i.e., static quantum chemical calculations (electronic structure methods), traditional molecular dynamics simulations and first-principles molecular dynamics simulations. Simple models are reviewed in brief.

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Abbreviations

σ :

Hard-sphere diameter

ε 0 :

Dielectric permittivity

μA :

Chemical potential of substance A

∆E :

Energy difference, adiabatic interaction energy

\(\Delta E_{{\rm{diss}}}^{{\rm{cp}}}\) :

Dissociation energy counterpoise corrected, adiabatic interaction energy counterpoise corrected

∆E diss :

Dissociation energy, adiabatic interaction energy

∆G solv :

Solvation free energies

∆h vap :

Molar enthalpy of vaporization

μi :

Dipole moment

[BF4]− :

Tetrafluoroborate

[Cn Cnim]+ :

1-Alkyl-3-alkyl imidazolium

[Cnmim]+ :

1-Alkyl-3-methyl imidazolium

[DCA]− :

Dicyanamide

[DMFH]+ :

N,N′ -Dimethylformamide cation

[EtSO4]− :

Ethylsulfate

[FeCl4]− :

Tetrachloroferrate

[FS(O2)2N]− :

Bis(fluorosulfonyl)imide

[L]− :

Lactate

[MeSO4]− :

Methylsulfate

[Nabcd]+ :

Ammonium with a–d different alkyl-chains

[NO3]− :

Nitrate

[NTf2]− = [TFSI]− :

Bis(trifluoromethylsulfonyl)imide

[P14]+ :

N-Butyl-N-methyl-pyrrolidinium

[PF6]− :

Hexafluorophosphate

[PSPy]+ :

N-Propane sulfonic acid pyridinium

[pTSA]− :

p-Toluenesulfonic acid anion

[SCN]− :

Thiocyanite

[TfO]− = [CF3SO3]− :

Triflate, trifluoromethanesulfonate

[TMG]+ :

1,1,3,3-Tetramethylguanidinium

< >:

Ensemble average

AIMD:

Ab initio molecular dynamics; molecular dynamics with electronic structure calculations on the fly; see also FPMD and [1]

AMI:

Semiempirical model; see [2]

CNDO:

Complete neglect of differential overlap; semiempirical method; see [2]

DFT:

Density functional theory; static quantum chemical method using functionals of the electronic density to account for electron correlation; see [2]

e :

Electronic charge

FPMD:

First-principles molecular dynamics; see AIMD

HĤ :

Hamilton operator

H :

Solvent interaction energy of a hybrid molecule

HF:

Hartree–Fock; static quantum chemical method neglecting electron correlation per definition; see [2]

IL:

Ionic liquid

MC:

Monte-Carlo (simulations); see [3]

MD:

Molecular dynamics (simulations); dynamical description based on classical mechanics; see [4]

MP2:

Second-order Moller–Plesset perturbation theory; correlated static quantum chemical method; see [2]

NEMD:

Non-equilibrium molecular dynamics

NPA:

Natural population analysis

NPT:

NPT ensemble: isothermal–isobaric ensemble; constant particle (N), pressure (P), and temperature (T) simulation

PES:

Potential energy surface

PIL:

Protic ionic liquids

PM3:

Semiempirical method; see [2]

QC:

Quantum chemical

QM/MM:

Hybrid quantum-mechanical/molecular-mechanical calculations

QSAR:

Quantitative structure activity relationships

RDF:

Radial distribution functions, these functions reflect the structure of a liquid

u :

Molar internal energy

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Acknowledgment

This work was supported by the DFG, in particular by the ERA Chemistry Program and by the SPP-1191 Program. Computer time from the RZ Leipzig, the HLRS Stuttgart and NIC Jülich is gratefully acknowledged. I would furthermore like to thank the following individuals for helpful suggestions and discussions: Christian Spickermann and Dietmar Dath.

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  1. Wilhelm-Ostwald Institute for Physical and Theoretical Chemistry, University of Leipzig, Linnéstr. 2, D-04103, Leipzig, Germany

    Barbara Kirchner

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    Barbara Kirchner

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Kirchner, B. (2008). Ionic Liquids from Theoretical Investigations. In: Kirchner, B. (eds) Ionic Liquids. Topics in Current Chemistry, vol 290. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2008_36

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