Solvation Structure and Transport of Acidic Protons in Ionic Liquids: A First-principles Simulation Study

Mario Del Popolo, Jorge Kohanoff, Ruth M Lynden-Bell

Research output: Contribution to journalArticlepeer-review

55 Citations (Scopus)

Abstract

Ab initio simulations of a single molecule of HCl in liquid dimethyl imidazolium chloride [dmim][Cl] show that the acidic proton exists as a symmetric, linear ClHCl- species. Details of the solvation structure around this molecule are given. The proton-transfer process was investigated by applying a force along the antisymmetric stretch coordinate until the molecule broke. Changes in the free energy and local solvation structure during this process were investigated. In the reaction mechanism identified, a free chloride approaches the proton from the side. As the original ClHCl- distorts and the incoming chloride forms a new bond to the proton, one of the original chlorine atoms is expelled and a new linear molecule is formed.
Original languageEnglish
Pages (from-to)8798-8803
Number of pages6
JournalJournal of Physical Chemistry B
Volume110
Issue number17
DOIs
Publication statusPublished - 04 Mar 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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