Theoretical study of ionic liquids based on the cholinium cation. Ab initio simulations of their condensed phases

• DOI: 10.1063/1.4943197
• Publication Date: 2016-03-08T18:00:23Z
• Authors: Marco Campetella; Enrico Bodo; Maria Montagna; Serena De Santis; Lorenzo Gontrani
• Keywords: Zwitterion

We have explored by means of ab initio molecular dynamics the homologue series 11 different ionic liquids based on combination cholinium cation with deprotonated amino acid anions. present a structural analysis liquid states these compounds as revealed accurate computations forces. highlight persistent motifs that see couple basic building block whereby strong hydrogen bonding network substantially determines short range behavior bulk state. Other minor docking features interaction are also discovered and described. Special cases along such Cysteine Phenylalanine discussed in view their peculiar properties due to zwitterion formation additional long-range organization.