Ionic liquids-metal surface interactions: Effect of alkyl chain length on coordination capabilities and orientations

Ionic liquid-based chemodosimetric probe: the selective detection and removal of bisulfite from a pure aqueous system and potential uses in biosensing

“…Such electronic transitions from anionic counter ion to the cationic part in the ionic liquid has been observed in the previous literature. 46 The lower energy band gap in TSIL-1 compared to TSIL-1@HSO 3 suggests that the ICT-mediated fluorescence quenching in former case would be preferred compared to the latter case. Further, the TD-DFT results show that the fluorescence enhancement would be higher in the case of TSIL-1@HSO 3 , and corroborates the obsereved experimental results.…”

“…The DFT optimization of all geometries was performed in the aqueous phase with a polarizable continuum model (PCM) at the B3LYP/6-31G* level of theory. 42–46 Harmonic frequency calculations were conducted at the same level of theory to validate the stability of the optimized geometry, ensuring the absence of imaginary frequencies. TD-DFT method was employed to examine the excited states (S 0 → S 1 ) energies of TSIL-1 and its bisulfite adduct using the same level of theory in the aqueous phase.…”

Principles and theories of green chemistry for corrosion science and engineering: design and application

“…Extensive research has been devoted to investigating the impact of these variables on the effectiveness of ILs as corrosion inhibitors. 392,663–667 Extending present knowledge on the relationship between the structural attributes of ILs and their inhibition behaviour, several authors have constructed quantitative structure–activity relationship (QSAR) models. 668–670 The outstanding inhibition behaviour of ILs derived from lignin, 671 pyridinium, 672,673 pyrrolidinium, 674,675 polymers, 676,677 and amino acids 77,678 has also been recently reported.…”

How domain segregation in ionic liquids stabilizes nanoparticles and establish long-range ordering – a computational study

“…12 Molecular dynamics simulations, Monte Carlo simulations and quantum chemical calculations had been employed for some years to elucidate the organization and interactions of ILs close to NPs, 17,24,39,40,41,42,43 nanotubes, 44,45 and solid substrates. 29,44,46,47,48,49 However, to the best of our knowledge, no computer simulation work provided a direct calculation of how the domain segregation and the interaction between IL and NP modulates the aggregation thermodynamics and the kinetic stability of NPs dispersions since most of them consist of simulations with only one NP or only one solid substrate interacting with the IL. Some exceptions are the works of Frost et al 41 In the present work, the potential of mean force was computed between pairs of NPs in two ILs that differ by the length of the cation alkyl chain: 1-butyl-3-methyl-imidazolium tetrafluoroborate ([BMIM][BF4] or C4) and 1-octyl-3-methyl-imidazolium tetrafluoroborate ([OMIM][BF4] or C8) and concentrated dispersions with several NPs were simulated with microseconds time scale simulations.…”