Related Experiment Video
Updated: Apr 5, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Computational insights into the molecular interaction and ion-pair structures of a novel zinc-functionalized ionic
Ian Harvey Arellano1, Junhua Huang2, Phillip Pendleton3
1Center for Molecular and Materials Sciences, Sansom Institute, University of South Australia, Adelaide, SA 5000, Australia; CSIRO Energy Flagship, Box 312, Clayton South, VIC 3169, Australia.
Abstract:
The ion pair structures of a novel CO2 capture material in the form of a metal chelate anion-containing room temperature ionic liquid (IL), 1-ethyl-3-methylimidazolium tri[bis(trifluoromethylsulfonyl)imide]zincate(II), [Emim][Zn(TFSI)3], were elucidated by correlating the infrared spectra generated using density functional theory (DFT) calculations with the experimental spectrum derived from a room temperature infrared spectroscopic measurement. A free volume energy minimization algorithm revealed stable structures where the zinc ion forms an octahedral, homoleptic complex with the ligand bis(trifluoromethylsulfonyl)imide through coordination with the oxygen of the sulfone group, with 1-ethyl-3-methylimidazolium acting as the counterion. The method of analysis was built around 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [Emim][TFSI], involving direct comparison with published data, and extended to the more complex [Emim][Zn(TFSI)3] system. The DFT calculations reproduced the vibrational spectra of [Emim][Zn(TFSI)3] and [Emim][TFSI] using their optimized geometries, with correlation slopes of 0.9996 and 1.0022, respectively. Comparison of the vibrational modes of [Emim][TFSI] and [Emim][Zn(TFSI)3] provided insights into the ion pair structure of, and molecular interactions in the ILs analyzed.
More Related Videos
11:04Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
Published on: September 7, 2019
16:11Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Related Concept Videos
Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Intermolecular Forces
Ionic Association
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Formation of Complex Ions
Complexation Equilibria: Factors Influencing Stability of Complexes