Ab Initio Study of Structural Features and H‑Bonding in Alkylammonium-Based Protic Ionic Liquids

The structural and energetic characteristics of protic ionic liquids (PILs) based on ethyl-, diethyl-, or triethylammonium cations with anions of phosphorus, trifluoroacetic, or p-toluenesulfonic acids have been investigated by density functional theory calculations at the B3LYP/6-31++G­(d,p) level...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (40), p.7675-7683
Main Authors: Fedorova, Irina V, Krestyaninov, Michael A, Safonova, Lyubov P
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structural and energetic characteristics of protic ionic liquids (PILs) based on ethyl-, diethyl-, or triethylammonium cations with anions of phosphorus, trifluoroacetic, or p-toluenesulfonic acids have been investigated by density functional theory calculations at the B3LYP/6-31++G­(d,p) level of theory. As a result of the interaction between acid and alkylamine, the H-bonded molecular complexes or H-bonded ion pairs have been obtained. The increasing number of ethyl groups attached to the nitrogen atom of amine and H-bond donor ability of acid causes a stronger H-bonding interaction leading to the formation of ion pairs. For all systems, the proton transfer between ion pairs and molecular complexes has been examined. Solvation effects have been also investigated using the solvent polarizable continuum model (CPCM).
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.7b05393