Synthesis, Physicochemical Characterization, and Density Functional Theory Investigation of ZIL2 (3-(1,3-diethyl-1H-imidazol-3-ium-4-yl) propanoate)
Abstract
An imidazolium-based zwitterionic ionic liquid, 3-(1,3-diethyl-1H-imidazol-3-ium-4-yl) propanoate (ZIL2), was synthesized and investigated through complementary experimental and theoretical approaches. The physicochemical properties of ZIL2 were characterized by thermogravimetric and differential thermal analyses (TGA/DTA), ultraviolet-visible (UV-Vis) spectroscopy, and Fourier transform infrared (FTIR) spectroscopy to evaluate its thermal, optical, and vibrational behavior. The experimental results revealed that ZIL2 is thermally stable up to 231 ℃ and exhibits a melting temperature of 98.66 ℃. The experimental and theoretical optical band gaps were determined to be 5.64 and 5.65 eV, respectively, demonstrating excellent agreement between the experimental measurements and theoretical predictions. In parallel, density functional theory (DFT) calculations were performed at the B3LYP/6-311G(d, p) level, yielding a HOMO-LUMO energy gap of 3.68 eV, reflecting the electronic ground state properties of the system, in contrast to the optical excitation gap. Overall, the combined experimental and theoretical investigation provides a comprehensive understanding of the structural, optical, vibrational, and electronic properties of ZIL2 and demonstrates the usefulness of integrating spectroscopic techniques with quantum chemical calculations for the study of ZILs.
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BibTeX
@article{mimouni2026synthesis,
title = {{Synthesis, Physicochemical Characterization, and Density Functional Theory Investigation of ZIL2 (3-(1,3-diethyl-1H-imidazol-3-ium-4-yl) propanoate)}},
author = {Amina Mimouni and Taqiyeddine Moumene and Mokhtaria Drissi and Mohamed Mahfoud and El-Habib Belarbi and Mohamed Kadari and Albert Nguyen Van Nhien and Serge Bresson},
journal = {Annales de Chimie - Science des Matériaux},
year = {2026},
month = aug,
doi = {10.18280/acsm.500406},
url = {https://u-picardie.hal.science/hal-05758483v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Synthesis, Physicochemical Characterization, and Density Functional Theory Investigation of ZIL2 (3-(1,3-diethyl-1H-imidazol-3-ium-4-yl) propanoate)
AU - Amina Mimouni
AU - Taqiyeddine Moumene
AU - Mokhtaria Drissi
AU - Mohamed Mahfoud
AU - El-Habib Belarbi
AU - Mohamed Kadari
AU - Albert Nguyen Van Nhien
AU - Serge Bresson
PY - 2026
DA - 2026/08/31
JO - Annales de Chimie - Science des Matériaux
DO - 10.18280/acsm.500406
UR - https://u-picardie.hal.science/hal-05758483v1
AB - An imidazolium-based zwitterionic ionic liquid, 3-(1,3-diethyl-1H-imidazol-3-ium-4-yl) propanoate (ZIL2), was synthesized and investigated through complementary experimental and theoretical approaches. The physicochemical properties of ZIL2 were characterized by thermogravimetric and differential thermal analyses (TGA/DTA), ultraviolet-visible (UV-Vis) spectroscopy, and Fourier transform infrared (FTIR) spectroscopy to evaluate its thermal, optical, and vibrational behavior. The experimental results revealed that ZIL2 is thermally stable up to 231 ℃ and exhibits a melting temperature of 98.66 ℃. The experimental and theoretical optical band gaps were determined to be 5.64 and 5.65 eV, respectively, demonstrating excellent agreement between the experimental measurements and theoretical predictions. In parallel, density functional theory (DFT) calculations were performed at the B3LYP/6-311G(d, p) level, yielding a HOMO-LUMO energy gap of 3.68 eV, reflecting the electronic ground state properties of the system, in contrast to the optical excitation gap. Overall, the combined experimental and theoretical investigation provides a comprehensive understanding of the structural, optical, vibrational, and electronic properties of ZIL2 and demonstrates the usefulness of integrating spectroscopic techniques with quantum chemical calculations for the study of ZILs.
SN - 0151-9107
SN - 1958-5934
ER -