Impact of alkyl chain length and water on the structure and properties of 1-alkyl-3-methylimidazolium chloride ionic liquids

Abstract

<p>The influence of the length of the alkyl chain and water molecules on the hydrogen-bond interaction of the chloride anion and imidazolium-based cation of the ionic liquid (IL) C_nmim Cl...</p>

A comprehensive multidisciplinary investigation on CO2 capture from diesel engine

“…This functional was recommended over the common functionals such as B3LYP (Becke 1993) and D-B3LYP (Grimme 2006) because it offers better accuracy for the explanation of kinetics, thermochemistry, and non-covalent interactions (Krishnan et al 1980). It is important to note here that our earlier studies on ILs and some other work have shown that the experimental data is well supported by this level of theory (ωB97XD/6-311++G(d,p)) (Singh et al 2016a(Singh et al , b, c, 2019Sanchora et al 2019Sanchora et al , 2020Pandey et al 2019Pandey et al , 2020. Gaussview 6 software was utilized to design all the molecular models used in this work (Dennington et al 2016).…”

“…Consequently, the non-planar conformer of C 2 mim + cation to interact with the tetrafluoroborate (BF 4 ) anion was considered in the current work. The C 2 -H site is perceived to be the most energetically stable site for interaction with the BF 4 anion and other molecular species among the various interacting sites of the imidazolium ring, as was also reported in our earlier reports (Singh et al 2016a, b, c;Sanchora et al 2019Sanchora et al , 2020Pandey et al 2019Pandey et al , 2020. Therefore, we have introduced the BF 4 anion at the C 2 -H site, and the ground-state geometry of C 2 mim BF 4 is depicted in Fig.…”

“…The experimental investigation on conformational isomerism reveals the existence of both Gauche and Trans conformers (Umebayashi et al 2005). Nevertheless, earlier reports on C 2 mim + cation-based ILs demonstrate that particularly in comparison to the planar conformer, the nonplanar structure possesses less energy (Singh et al 2016a(Singh et al , b, c, 2019Sanchora et al 2019Sanchora et al , 2020Pandey et al 2019Pandey et al , 2020Pandey et al , 2021a. Consequently, the non-planar conformer of C 2 mim + cation to interact with the tetrafluoroborate (BF 4 ) anion was considered in the current work.…”

Understanding the Photoexcitation of Room Temperature Ionic Liquids

“…This interaction hints at an ion pair separation, observable through an equal wavenumber position of the asymmetric alkyl vibration mode. Furthermore, the intensity decreases and blue‐shifts with addition of water [29] . This effect can be seen in Figure 6, where the absorption band at 375 nm blue‐shifts to 360 nm with the addition of water (green).…”

MAS-NMR of [Pyr13][Tf2N] and [Pyr16][Tf2N] Ionic Liquids Confined to Carbon Black: Insights and Pitfalls

“…For side chains with n ≥ 4, the ILs form nanostructures and segregate into nonpolar domains driven by van der Waals interactions [51]. The anions and the aromatic part of the cations of these domains can form a 3D network of ionic channels and facilitate distinct nano-domains, which lead to dynamic heterogeneities [52][53][54]. In NMR, transverse relaxation time constants (T 2 ) are strongly influenced by entropic changes, e.g., molecular structuring and correspondingly altered dynamics, whereas diffusion measurements are particularly sensitive regarding the clustering of ILs.…”