Electronic Structure and Normal Vibrations of the 1-Ethyl-3-methylimidazolium Ethyl Sulfate Ion Pair

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

Research output: Contribution to journalArticle

65 Citations (Scopus)

Abstract

Electronic and structural properties of the ion pair 1-ethyl-3-methylimidazolium ethyl sulfate are studied using density functional methods. Three locally stable conformers of the ion pair complex are considered to analyze molecular interactions between its cation and anion. Manifestations of these interactions in the vibrational spectra are discussed and compared with experimental IR and Raman spectroscopy data. NBO analysis and difference electron density:coupled with molecular, electron density topography are used to interpret the frequency shifts of the normal vibrations of the ion pair, compared to the free anion and cation. Excitation energies of low-lying singlet excited states of the conformers are also studied. The density functional theory results are found to be in a reasonable agreement with experimental UV/vis absorption spectra.
Original languageEnglish
Pages (from-to)3551-3558
Number of pages8
JournalJournal of Physical Chemistry A
Volume115
Issue number15
Early online date29 Mar 2011
DOIs
Publication statusPublished - 21 Apr 2011

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