Yildiz, MuratGumustas, SilaKinal, ArmaganAlp, Serap2025-05-072025-05-072024Yıldız, M., Gümüştaş, S., Kınal, A., & Alp, S. (2025). A new derivative of 1-allyl-3-methylimidazolium chloride as ionic liquid compound: Synthesis, physical properties and DFT studies. Journal of Molecular Structure, 1321, 140110.00222860https://doi.org/10.1016/j.molstruc.2024.140110https://hdl.handle.net/11454/117209This study aimed to improve the physical properties of 1-allyl-3-methylimidazolium chloride (AMIMCl) by synthesizing a new derivative, 1-allyl-2-hydroxymethyl-3-methylimidazolium chloride (AHMMIMCl). The synthesized AHMMIMCl was characterized using FT-IR, (HNMR)-H-1, (CNMR)-C-13, TGA, and DSC techniques, and its physical and computational properties were compared with those of AMIMCl. Experimentally, AHMMIMCl exhibited a lower viscosity (Delta eta =267.57 cP), a significantly reduced melting point (Delta T =similar to 100 degrees C), and lower conductivity (Delta(sigma max)=30.72 mS.cm(-1) at 25 degrees C). The stable geometries of the cations, ion-pairs, and dimer structures were estimated employing DFT methods. The nature of the cation-anion interaction was analyzed by the natural bond orbital (NBO) and electrostatic potential (ESP) analyses. The physical properties of the newly synthesized compound are found to be in agreement with DFT calculations. Additionally, the new derivative demonstrated enhanced viscosity and melting point compared to the parent compound (AMIMCl), with no significant alteration observed in the hydrogen bond length within the anion-cation interaction. These results indicate the potential applicability of the new product as a substitute for AMIMCl.en10.1016/j.molstruc.2024.140110info:eu-repo/semantics/closedAccess1-Allyl-3-methylimidazolium chlorideDFTESPIon-pair dimersIonic liquidsNBOArticle1321Sep111WOS:0013286087000012-s2.0-85204880782Q1Q2