Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

[Image: see text] Density functional tight binding (DFTB), which is ∼100–1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of I...

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Autores principales: Addicoat, Matthew A., Stefanovic, Ryan, Webber, Grant B., Atkin, Rob, Page, Alister J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4196743/
https://www.ncbi.nlm.nih.gov/pubmed/25328497
http://dx.doi.org/10.1021/ct500394t
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author Addicoat, Matthew A.
Stefanovic, Ryan
Webber, Grant B.
Atkin, Rob
Page, Alister J.
author_facet Addicoat, Matthew A.
Stefanovic, Ryan
Webber, Grant B.
Atkin, Rob
Page, Alister J.
author_sort Addicoat, Matthew A.
collection PubMed
description [Image: see text] Density functional tight binding (DFTB), which is ∼100–1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of IL cations and anions determined using DFTB generally reproduce G3B3 values to within 5–10 kcal/mol. The structures and thermodynamic stabilities of n-alkyl ammonium nitrate clusters (up to 450 quantum chemical atoms) predicted with DFTB are in excellent agreement with those determined using DFT. The IL bulk structure simulated using DFTB with periodic boundary conditions is in excellent agreement with published neutron diffraction data.
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spelling pubmed-41967432015-08-27 Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids Addicoat, Matthew A. Stefanovic, Ryan Webber, Grant B. Atkin, Rob Page, Alister J. J Chem Theory Comput [Image: see text] Density functional tight binding (DFTB), which is ∼100–1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of IL cations and anions determined using DFTB generally reproduce G3B3 values to within 5–10 kcal/mol. The structures and thermodynamic stabilities of n-alkyl ammonium nitrate clusters (up to 450 quantum chemical atoms) predicted with DFTB are in excellent agreement with those determined using DFT. The IL bulk structure simulated using DFTB with periodic boundary conditions is in excellent agreement with published neutron diffraction data. American Chemical Society 2014-08-27 2014-10-14 /pmc/articles/PMC4196743/ /pubmed/25328497 http://dx.doi.org/10.1021/ct500394t Text en Copyright © 2014 American Chemical Society Terms of Use (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html)
spellingShingle Addicoat, Matthew A.
Stefanovic, Ryan
Webber, Grant B.
Atkin, Rob
Page, Alister J.
Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
title Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
title_full Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
title_fullStr Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
title_full_unstemmed Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
title_short Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
title_sort assessment of the density functional tight binding method for protic ionic liquids
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4196743/
https://www.ncbi.nlm.nih.gov/pubmed/25328497
http://dx.doi.org/10.1021/ct500394t
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