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Campetella M, Montagna M, Gontrani L, et al. Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations. Phys Chem Chem Phys. 2017;19(19):11869-11880doi: 10.1039/c7cp01050h.
Campetella, M., Montagna, M., Gontrani, L., Scarpellini, E., & Bodo, E. (2017). Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations. Physical chemistry chemical physics : PCCP, 19(19), 11869-11880. https://doi.org/10.1039/c7cp01050h
Campetella, Marco, et al. "Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations." Physical chemistry chemical physics : PCCP vol. 19,19 (2017): 11869-11880. doi: https://doi.org/10.1039/c7cp01050h
Campetella M, Montagna M, Gontrani L, Scarpellini E, Bodo E. Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations. Phys Chem Chem Phys. 2017 May 17;19(19):11869-11880. doi: 10.1039/c7cp01050h. PMID: 28435968.
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Phys Chem Chem Phys. 2017 May 17;19(19):11869-11880. doi: 10.1039/c7cp01050h.

Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations.

Physical chemistry chemical physics : PCCP

Marco Campetella, Maria Montagna, Lorenzo Gontrani, Eleonora Scarpellini, Enrico Bodo

Affiliations

  1. Chemistry Department, University of Rome "La Sapienza", Piazzale A. Moro 5, 00185, Rome, Italy. [email protected].

PMID: 28435968 DOI: 10.1039/c7cp01050h

Abstract

We have explored by means of ab initio molecular dynamics two ionic liquids based on the combination of a choline cation with deprotonated cysteine and aspartic acid anions. While the combination of the strong base choline with various other amino-acids leads to the formation of a highly ionized medium where proton transfer is negligible, the presence of additional protic functions on the SH and COOH groups leads to an unexpected and interesting behavior and to a sizable migration of their acidic protons onto the NH

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