Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations

2007 ◽  
Vol 111 (35) ◽  
pp. 8717-8723 ◽  
Author(s):  
Henrik Markusson ◽  
Jean-Philippe Belières ◽  
Patrik Johansson ◽  
C. Austen Angell ◽  
Per Jacobsson
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Protic Ionic Liquids ◽  
Macroscopic Properties

Pyrrolidinium-Based Ionic Liquids. 1-Butyl-1-methyl Pyrrolidinium Dicyanoamide: Thermochemical Measurement, Mass Spectrometry, and ab Initio Calculations

2008 ◽  
Vol 112 (37) ◽  
pp. 11734-11742 ◽  
Author(s):  
Vladimir N. Emel’yanenko ◽  
Sergey P. Verevkin ◽  
Andreas Heintz ◽  
Jo-Anne Corfield ◽  
Alexey Deyko ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio

Towards large-scale, fully ab initio calculations of ionic liquids

2011 ◽  
Vol 13 (10) ◽  
pp. 4189 ◽  
Author(s):  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale

Ionic Liquids Based on FeCl3and FeCl2. Raman Scattering and ab Initio Calculations

2001 ◽  
Vol 40 (10) ◽  
pp. 2298-2304 ◽  
Author(s):  
Melissa S. Sitze ◽  
Eric R. Schreiter ◽  
Eric V. Patterson ◽  
R. Griffith Freeman
Keyword(s):  
Ionic Liquids ◽  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio

Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids

2016 ◽  
Vol 18 (23) ◽  
pp. 15783-15790 ◽  
Author(s):  
Amol Baliram Patil ◽  
Bhalchandra Mahadeo Bhanage
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ab Initio ◽  
Valence Bond ◽  
Typical Characteristic ◽  
Protic Ionic Liquids ◽  
Valence Bond Theory ◽  
Bond Theory ◽  
Anion Interaction ◽  
Charge Shift

Modern ab initio valence bond theory investigation of protic ionic liquids reveals that charge shift bonding is a typical characteristic of ionic liquid cation–anion interaction.

Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids

2003 ◽  
Vol 107 (13) ◽  
pp. 2277-2288 ◽  
Author(s):  
Elizabeth A. Turner ◽  
Cory C. Pye ◽  
Robert D. Singer
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rational Design ◽  
Room Temperature ◽  
Room Temperature Ionic Liquids

Imidazolium-Based Ionic Liquids. 1-Methyl Imidazolium Nitrate: Thermochemical Measurements and Ab Initio Calculations

2009 ◽  
Vol 113 (29) ◽  
pp. 9871-9876 ◽  
Author(s):  
Vladimir N. Emel’yanenko ◽  
Sergey P. Verevkin ◽  
Andreas Heintz ◽  
Karsten Voss ◽  
Axel Schulz
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations

2016 ◽  
Vol 121 (1) ◽  
pp. 208-220 ◽  
Author(s):  
Eric J. Berquist ◽  
Clyde A. Daly ◽  
Thomas Brinzer ◽  
Krista K. Bullard ◽  
Zachary M. Campbell ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies

Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective

2016 ◽  
Vol 18 (37) ◽  
pp. 26020-26025 ◽  
Author(s):  
Amol Baliram Patil ◽  
Bhalchandra Mahadeo Bhanage
Keyword(s):  
Ionic Liquids ◽  
Ab Initio ◽  
A Priori ◽  
Valence Bond ◽  
Brønsted Acidity ◽  
Protic Ionic Liquids ◽  
Valence Bond Theory ◽  
Brönsted Acidity ◽  
Bond Theory

Modern ab initio valence bond theory calculations of representative primary and tertiary ammonium protic ionic liquids indicate that modern ab initio valence bond theory can be employed to assess the acidity and ionicity of protic ionic liquids a priori.

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