| Full text | |
| Author(s): |
Dong, Wenbo
;
Batista, Patrick R.
;
Blasius, Jan
;
Kirchner, Barbara
Total Authors: 4
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 27, n. 8, p. 10-pg., 2025-01-31. |
| Abstract | |
A series of six amino-acid-based imidazolium ionic liquids is computationally investigated using ab initio molecular dynamics. Radial pair and combined distribution functions are employed for the characterization and understanding of the interactions within these complex systems. The analyses reveal that the ionic liquids under investigation experience distinct cation-anion, cation-cation, and anion-anion interactions. It has been shown that cation-anion pairs interact predominantly through pi-pi interactions. Furthermore, hydrogen bonds are identified between distinct sites, with the interaction between the carboxylic acid group of the anion and the ring hydrogen atoms of the cation being the most dominant. The detailed analyses presented herein shed light on the complete spatial configuration of the investigated systems, as well as the interactions that are responsible for their structural stability. These interactions make ionic liquids particularly interesting as chiral solvents and reagents for the dissolution and stabilization of biomolecules. (AU) | |
| FAPESP's process: | 21/09687-5 - Assessment of conformational preferences on fluorine-containing molecules and study of transmission pathway for JFH couplings using Car-Parrinello molecular dynamics |
| Grantee: | Patrick Rodrigues Batista |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 20/10246-0 - Nuclear magnetic resonance spectroscopy: from pulse sequences to structural assignments |
| Grantee: | Claudio Francisco Tormena |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 23/00531-8 - Assessment of the solvent effect on the organic reaction mechanisms through ab initio molecular dynamics simulations |
| Grantee: | Patrick Rodrigues Batista |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |