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Synthesis, vibrational and thermal studies of new 3,3′-dibutyl-1,1′-(1,4-phenylenedimethylene)-bis (1H-imidazolium) ionic liquids: an experimental and quantum computational investigation
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2023-12-16 , DOI: 10.1016/j.molstruc.2023.137325
Boumediene Haddad , Mostefa Boumediene , Behzad Khalili , Khatereh Ghauri , Annalisa Paolone , Sara Taibi , Warda Yazid , Mohammed Amin Assenine , Didier Villemin , Mustapha Rahmouni , Serge Bresson

In recent years, scientific studies have proven that dicationic ionic liquids (DILs) are moresuitable for some applications than monocationic ionic liquids (ILs), which created a qualitative leap to more interest in delving into the study of the variousproperties of this type of compounds and prompted scientists to do more syntheses in this research field.Our dicationic ionic liquids (DILs) composed of 3,3′-dibutyl-1,1′-(1,4-phenylenedimethylene) - bis (1H-imidazolium) [p-C6H4(CH2ImBu)2]+2 cation paired with halogenated [Br], inorganic hexafluorinated [PF6], and organic fluorinated [NTf2] anions are prepared by microwave synthesis for the first DIL and metathesis for the others, to investigate the effects of electron delocalization on their structures and the mutual interactions between cation and anions on their physical and thermal properties. The thermal stability of our DILs was investigated by TGA and DTA measurements. Thermogravimetric analysis revealed that these DILs were found to be highly thermally stable with decomposition temperatures occurring well above 340°C, and up to 500°C for the bis (trifluoromethylsulfonyl) Imide DIL.

In the other hands, the vibrational spectra of our dicationic ionic liquids (DILs) have been recorded in the regions 3500−600 cm−1 and 4000−45 cm−1by Fourier transform infrared (FTIR) and Raman spectroscopy, respectively. Density functional theory calculations (DFT) have been used at M06-2X/Aug-CC-pVDZ level of theory to investigate structural and electronic properties as well as to predict some physicochemical properties of the DILs.



中文翻译:


新型 3,3′-二丁基-1,1′-(1,4-亚苯基二亚甲基)-双 (1H-咪唑鎓) 离子液体的合成、振动和热研究:实验和量子计算研究



近年来,科学研究证明双阳离子离子液体(DIL)比单阳离子离子液体(IL)更适合某些应用,这使得人们对深入研究此类化合物的各种性质和性能产生了质的飞跃。促使科学家们在这个研究领域进行更多的合成。我们的双离子液体(DILs)由3,3'-二丁基-1,1'-(1,4-亚苯基二亚甲基)-双(1H-咪唑鎓)组成[p-C 6 H 4 (CH 2 ImBu) 2 ] +2 阳离子与卤代 [Br] ] 、有机氟化[NTf 2 ] 阴离子对于第一个 DIL 和其他复分解,研究电子离域对其结构的影响以及阳离子和阴离子之间的相互作用对其物理和热性质的影响。我们的 DIL 的热稳定性通过 TGA 和 DTA 测量进行了研究。热重分析表明,这些 DIL 具有高度热稳定性,分解温度远高于 340°C,双(三氟甲基磺酰基)酰亚胺 DIL 的分解温度高达 500°C。


另一方面,我们的双离子液体(DIL)的振动光谱已通过傅里叶变换红外记录在 3500−600 cm −1 和 4000−45 cm −1 区域( FTIR)和拉曼光谱,分别。密度泛函理论计算 (DFT) 已在 M06-2X/Aug-CC-pVDZ 理论水平上使用,以研究 DIL 的结构和电子特性以及预测一些物理化学特性。

更新日期:2023-12-16
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