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Advances in Physical Chemistry
Volume 2012 (2012), Article ID 829523, 7 pages
http://dx.doi.org/10.1155/2012/829523
Research Article

Conformational Analysis of Quaternary Ammonium-Type Ionic Liquid Cation, N,N-Diethyl-N-methyl-N-(2-methoxyethyl) Ammonium Cation

1Department of Applied Chemistry, National Defense Academy, 1-10-20, Hashirimizu, Yokosuka, Kanagawa 239-8686, Japan
2Department of Materials Science and Engineering, National Defense Academy, 1-10-20, Hashirimizu, Yokosuka, Kanagawa 239-8686, Japan

Received 17 April 2012; Accepted 13 June 2012

Academic Editor: Ranko Richert

Copyright © 2012 Takahiro Takekiyo et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Conformational preference of N,N-diethyl-N-methyl-N-(2-methoxyethyl) ammonium cation ([DEME]+), which is one of the quaternary ammonium-based ionic liquid cation, in the gas phase has been investigated using a density functional theory (DFT) calculation. Eight candidates for the stable conformers of [DEME]+ exist in the gas phase, and can it energetically classify into two groups. One is a five conformers group, which has the N + O intramolecular attractive interaction form (the folded form). The other is a three conformers group, which is the noninteraction form (the extended form). The transformation from the folded form to the extended form induces large changes in the dipole moment and partial charges of N and O atoms. Here we show that the difference in the dipole moment and partial charges of N and O atoms associated with the conformational change of [DEME]+ are closely related to the molecular orientation of [DEME]-based ionic liquids in the liquid state.