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. © 2016 Published by Elsevier B.V.

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

TANZI, LUANA;NARDONE, MICHELE;BENASSI, PAOLA;RAMONDO, FABIO;
2016

Abstract

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. © 2016 Published by Elsevier B.V.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11697/98772
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