We explore the structure of a series of protic Ionic Liquids based on the choline cation and amino acid anions. In the series, the length and the branching of the amino acid alkyl chain varies. Ab initio molecular dynamics, X-ray diffraction measurements, and infrared spectra have been used to provide a reliable picture of the short-range structure and of the short-time dynamic process that characterize the fluids. We have put special emphasis on the peculiar and complicated network of hydrogen bonds that stem from the amphoteric nature of the anion moiety. The use of ab initio molecular dynamics allows us to calculate the "exact" charge density of the system and hence to obtain fairly accurate infrared spectra that, in turn, have been used to assign the experimental ones. © 2018 American Chemical Society.

Hydrogen bonding features in cholinium-based protic ionic liquids from molecular dynamics simulations / Campetella, Marco; Le Donne, Andrea; Daniele, Maddalena; Gontrani, Lorenzo; Lupi, Stefano; Bodo, Enrico; Leonelli, Francesca. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 122:9(2018), pp. 2635-2645. [10.1021/acs.jpcb.7b12455]

Hydrogen bonding features in cholinium-based protic ionic liquids from molecular dynamics simulations

Campetella, Marco;Le Donne, Andrea;Gontrani, Lorenzo;Lupi, Stefano;Bodo, Enrico
;
Leonelli, Francesca
2018

Abstract

We explore the structure of a series of protic Ionic Liquids based on the choline cation and amino acid anions. In the series, the length and the branching of the amino acid alkyl chain varies. Ab initio molecular dynamics, X-ray diffraction measurements, and infrared spectra have been used to provide a reliable picture of the short-range structure and of the short-time dynamic process that characterize the fluids. We have put special emphasis on the peculiar and complicated network of hydrogen bonds that stem from the amphoteric nature of the anion moiety. The use of ab initio molecular dynamics allows us to calculate the "exact" charge density of the system and hence to obtain fairly accurate infrared spectra that, in turn, have been used to assign the experimental ones. © 2018 American Chemical Society.
2018
x-ray diffraction; bronsted acid-base; aminoacid; spectroscopic evidence; phase; electrolytes; complexes; clusters
01 Pubblicazione su rivista::01a Articolo in rivista
Hydrogen bonding features in cholinium-based protic ionic liquids from molecular dynamics simulations / Campetella, Marco; Le Donne, Andrea; Daniele, Maddalena; Gontrani, Lorenzo; Lupi, Stefano; Bodo, Enrico; Leonelli, Francesca. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 122:9(2018), pp. 2635-2645. [10.1021/acs.jpcb.7b12455]
File allegati a questo prodotto
File Dimensione Formato  
Campetella_Hydrogen_2018.pdf

solo gestori archivio

Note: https://pubs.acs.org/doi/10.1021/acs.jpcb.7b12455
Tipologia: Documento in Post-print (versione successiva alla peer review e accettata per la pubblicazione)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 3.79 MB
Formato Adobe PDF
3.79 MB Adobe PDF   Contatta l'autore
Campetella_Hydrogen_2018_preprint.pdf

accesso aperto

Note: https://pubs.acs.org/doi/10.1021/acs.jpcb.7b12455
Tipologia: Documento in Pre-print (manoscritto inviato all'editore, precedente alla peer review)
Licenza: Creative commons
Dimensione 2.84 MB
Formato Adobe PDF
2.84 MB Adobe PDF

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1083617
Citazioni
  • ???jsp.display-item.citation.pmc??? 8
  • Scopus 34
  • ???jsp.display-item.citation.isi??? 34
social impact