Cart
Article
Molecular Dynamics Study of Polarity in Room-Temperature Ionic Liquids
Full Text HTML
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Abstract
In this work, we use molecular dynamics simulation to explore the physical principles governing the polarity of room-temperature ionic liquids. We use the calculated absorption spectrum of the solvatochromic dye molecule betaine-30 as a proxy for polarity and characterize the solute−solvent interactions responsible for the solvatochromic shift. We analyze specific solute−solvent interactions and discuss the complications posed by the proximity of counterions in solution. We also explore the question of competition between solute−solvent and solvent−solvent interactions and find evidence supporting a recently proposed scheme for control of solvent polarity. Finally, we show that nonspecific electrostatic solute−solvent interactions are screened by the ionic solvent, dictating that the thermodynamic properties of solvation are determined by local interactions. However, thermal fluctuations create transient long-ranged solute−solvent interactions that could be important for chemical kinetics.
Citing Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 34 ACS Journal articles (5 most recent appear below).
Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
Jason P. Hallett and Tom WeltonChemical Reviews2011 111 (5), 3508-3576Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
Jason P. Hallett and Tom WeltonChemical Reviews2011 111 (5), 3508-3576
Ionic Liquid Containing Microemulsions: Probe by Conductance, Dynamic Light Scattering, Diffusion-Ordered Spectroscopy NMR Measurements, and Study of Solvent Relaxation Dynamics
Rajib Pramanik, Souravi Sarkar, Chiranjib Ghatak, Vishal Govind Rao, and Nilmoni SarkarThe Journal of Physical Chemistry B2011 115 (10), 2322-2330Ionic Liquid Containing Microemulsions: Probe by Conductance, Dynamic Light Scattering, Diffusion-Ordered Spectroscopy NMR Measurements, and Study of Solvent Relaxation Dynamics
Rajib Pramanik, Souravi Sarkar, Chiranjib Ghatak, Vishal Govind Rao, and Nilmoni SarkarThe Journal of Physical Chemistry B2011 115 (10), 2322-2330Room-temperature ionic liquid (RTIL), N-methyl-N-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([P13][Tf2N]), was substituted for polar water and formed nonaqueous microemulsions with benzene by the aid of nonionic surfactant TX-100. The phase ...
Solvation Dynamics in Ionic Liquids: What We Have Learned from the Dynamic Fluorescence Stokes Shift Studies
Anunay SamantaThe Journal of Physical Chemistry Letters2010 1 (10), 1557-1562Solvation Dynamics in Ionic Liquids: What We Have Learned from the Dynamic Fluorescence Stokes Shift Studies
Anunay SamantaThe Journal of Physical Chemistry Letters2010 1 (10), 1557-1562Ionic liquids have generated tremendous excitement as a new class of solvent systems having the potential to serve as an environmentally friendly alternative to the traditionally used volatile organic compounds and have emerged as specialty media or ...
Solvation of Ln(III) Lanthanide Cations in the [BMI][SCN], [MeBu3N][SCN], and [BMI]5[Ln(NCS)8] Ionic Liquids: A Molecular Dynamics Study
A. Chaumont and G. WipffInorganic Chemistry2009 48 (10), 4277-4289Solvation of Ln(III) Lanthanide Cations in the [BMI][SCN], [MeBu3N][SCN], and [BMI]5[Ln(NCS)8] Ionic Liquids: A Molecular Dynamics Study
A. Chaumont and G. WipffInorganic Chemistry2009 48 (10), 4277-4289According to MD simulations, Ln(III) lanthanide cations are coordinated to 7−8 NCS− ligands in the studied ILs, with interesting counterions effects: imidazolium cations interact more strongly than ammonium cations with the Ln(NCS)n3−n complexes, thereby ...
Chloride Complexation by Uranyl in a Room Temperature Ionic Liquid. A Computational Study
Alain Chaumont and Georges WipffThe Journal of Physical Chemistry B2008 112 (38), 12014-12023Chloride Complexation by Uranyl in a Room Temperature Ionic Liquid. A Computational Study
Alain Chaumont and Georges WipffThe Journal of Physical Chemistry B2008 112 (38), 12014-12023The stepwise addition of 1 to 4 Cl− anions to the uranyl cation has been studied via potential of mean force (PMF) calculations in the [BMI][Tf2N] ionic liquid based on the 1-butyl-3-methylimidazolium cation (BMI+) and the bis(trifluoromethylsulfonyl)...
Tools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
History
- Published In Issue January 22, 2004
- Received July 1, 2003
Revised October 5, 2003
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
