Published December 6, 2007
| Version v1
Journal article
Molecular interactions in 1,3-dimethylimidazolium-bis(trifluromethanesulfonyl)imide ionic liquid
Creators
- 1. Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213 (United States)
Description
Molecular interactions in 1,3-dimethylimidazolium-bis(trifluromethanesulfonyl)imide ionic liquids are studied by employing the ab initio Hartree-Fock and density functional methods. Different conformers are simulated with respect to molecular interactions between cation and anion. Manifestation of these molecular interactions in the vibrational spectra is discussed. Direction of frequency shifts of the normal vibrations relative to those in free anion and cations are explained by calculating difference electron density coupled with molecular electron density topography
Availability note (English)
Available from http://dx.doi.org/10.1016/j.chemphys.2007.10.004Additional details
Identifiers
- DOI
- 10.1016/j.chemphys.2007.10.004;
- PII
- S0301-0104(07)00474-0;
Publishing Information
- Journal Title
- Chemical Physics
- Journal Volume
- 342
- Journal Issue
- 1-3
- Journal Page Range
- p. 245-252
- ISSN
- 0301-0104
- CODEN
- CMPHC2
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39094671
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ANIONS; CATIONS; DENSITY FUNCTIONAL METHOD; ELECTRON DENSITY; HARTREE-FOCK METHOD; INTERACTIONS; IONIC COMPOSITION; LIQUIDS; SIMULATION; TOPOGRAPHY
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; CHARGED PARTICLES; FLUIDS; IONS; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.