Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: a density functional survey

Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer

Research output: Contribution to journalArticle

80 Citations (Scopus)

Abstract

The density functional method is used to obtain the molecular structure, electron density topography, and vibrational frequencies of the ion pair 1-ethyl-3-methylimidazolium acetate. Different conformers are simulated on the basis of molecular interactions between the 1-ethyl-3-methylimidazolium cation and acetate anion. The lowest energy conformers exhibit strong C-H center dot center dot center dot O interionic interactions compared with other conformers. Characteristic vibrational frequencies of the ion pair and their shifts with respect to free ions are analyzed via the natural bond orbitals and difference electron density maps coupled with molecular electron density topology. Theoretically scaled vibrational frequencies are also compared with the spontaneous Raman scattering and attenuated total reflection infrared absorption measurements.
Original languageEnglish
Pages (from-to)10397-10404
Number of pages8
JournalJournal of Physical Chemistry A
Volume113
Issue number38
Early online date27 Aug 2009
DOIs
Publication statusPublished - 24 Sep 2009

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