Choline salicylate ionic liquid by X-ray scattering, vibrational spectroscopy and molecular dynamics

• Published in: Journal of molecular liquids 2016-06, Vol.218, p.39-49
• Main Authors: Tanzi, Luana, Nardone, Michele, Benassi, Paola, Ramondo, Fabio, Caminiti, Ruggero, Gontrani, Lorenzo
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Ionic liquids; Molecular dynamics; Vibrational spectroscopy; X-ray diffraction
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2016.02.020

We report here a combined experimental and theoretical study on the bio-compatible salicylate choline ionic liquid. The liquid structure has been investigated by X-ray diffraction and vibrational (IR and Raman) spectroscopy. Local structure has been obtained from ab initio calculations on static ion pairs and from dynamic simulations of a small portion of the liquid. The theoretical models indicate that salicylate is connected by hydrogen bonding to choline mainly through the carboxylate group and forms stable ion pairs. A strong intramolecular interaction hinders internal rotations of the OH group of salicylate and competes with the hydrogen bonding with choline. When the liquid has been simulated by classical force fields we found a good agreement with the X-ray experimental features, comparable to that obtained from AIMD simulations. Important insights on hydrogen bonding between carboxylate and choline have been also derived from the analysis of the CO stretching modes of carboxylate measured in the Raman and IR spectra and calculated from VDOS-Wannier centers procedures. •Salicylate choline liquid has been investigated by X-ray diffraction and vibrational spectroscopy.•Liquid structure has been simulated by classical and ab initio molecular dynamics.•Hydrogen bonding plays a fundamental role in the liquid structure.