uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
A new QM/MM method oriented to the study of ionic liquids
Univ Extremadura, Area Quim Fis, Planta Badajoz 06006, Spain..
Univ Extremadura, Area Quim Fis, Planta Badajoz 06006, Spain..
Univ Extremadura, Area Quim Fis, Planta Badajoz 06006, Spain..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Show others and affiliations
2015 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 36, no 25, 1893-1901 p.Article in journal (Refereed) Published
Abstract [en]

The interest on room temperature ionic liquids has grown in the last decades because of their use as all-purpose solvent and their low environmental impact. In the present work, a new theoretical procedure is developed to study pure ionic liquids within the framework of the quantum mechanics/molecular mechanics method. Each type of ion (cation or anion) is considered as an independent entity quantum mechanically described that follows a differentiated path in the liquid. The method permits, through an iterative procedure, the full coupling between the polarized charge distribution of the ions and the liquid structure around them. The procedure has been tested with 1-ethyl-3-methylimidazolium tetrafluoroborate. It was found that, similar to non-polar liquids and as a consequence of the low value of the reaction field, the cation and anion charge distributions are hardly polarized by the rest of molecules in the liquid. Their structure is characterized by an alternance between anion and cation shells as evidenced by the coincidence of the first maximum of the anion-anion and cation-cation radial distribution functions with the first minimum of the anion-cation. Some degree of stacking between the cations is also found.

Place, publisher, year, edition, pages
2015. Vol. 36, no 25, 1893-1901 p.
Keyword [en]
solvent effects, quantum mechanic, molecular mechanic, average solvent electrostatic potential, molecular dynamics, room temperature ionic liquids
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-262946DOI: 10.1002/jcc.24023ISI: 000360492900004PubMedID: 26213207OAI: oai:DiVA.org:uu-262946DiVA: diva2:858426
Available from: 2015-10-02 Created: 2015-09-23 Last updated: 2015-12-04Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Fdez. Galvan, Ignacio
By organisation
Theoretical Chemistry
In the same journal
Journal of Computational Chemistry
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 425 hits
ReferencesLink to record
Permanent link

Direct link