Interaction Mechanism Insights on the Solvation of Fullerene B(80)with Choline-based Ionic Liquids

The Journal of Physical Chemistry. B
Gregorio GarcíaSantiago Aparicio

Abstract

Beyond carbon allotropes, other nanostructures such as fullerene B80 are attracting a growing interest due to their potential applications. The use of new materials based on fullerene B80 is still in a premature stage; however many of these applications would require the use of B80 in solution. This paper reports an unprecedented density functional theory (DFT) analysis on the interaction mechanism between B80 and two choline-based ionic liquids as a first insight for the fullerene B80 solvation by ionic liquids. The analysis of properties such as binding energies, charge distributions or intermolecular interactions shed light on the main features, which should govern interaction between ionic liquids and fullerene B80. In addition, the optimization of systems composed by six ionic pairs around a fullerene B80 has supplied some information about the first solvation shell at the molecular level. As a summary, this paper provides the first insights in the rational design of ionic liquids with suitable properties for the solvation of B80.

References

Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Nov 1, 2003·Science·Robin D Rogers, Kenneth R Seddon
Mar 9, 2006·Nano Letters·Sang H YunUlf O Karlsson
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
May 16, 2007·Physical Review Letters·Nevill Gonzalez SzwackiBoris I Yakobson
Apr 2, 2008·Nano Letters·Abhishek K SinghBoris I Yakobson
Nov 28, 2008·The Journal of Physical Chemistry. a·Arta SadrzadehBoris I Yakobson
Apr 17, 2010·Journal of the American Chemical Society·Erin R JohnsonWeitao Yang
May 8, 2010·Chemical Communications : Chem Comm·Hui LiXiao Cheng Zeng
Jun 16, 2010·Chemical Reviews·Nikolaos KarousisDimitrios Tasis
Aug 11, 2010·The Journal of Physical Chemistry. a·Jijun ZhaoZhongfang Chen
Mar 24, 2011·The Journal of Physical Chemistry. B·Ana M FernandesLuís M N B F Santos
Jun 17, 2011·The Journal of Physical Chemistry. a·Wataru Hayami, Shigeki Otani
Oct 1, 2011·The Journal of Physical Chemistry. a·R R Q FreitasC M C de Castilho
Oct 19, 2011·Physical Chemistry Chemical Physics : PCCP·David E BeanArnout Ceulemans
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Dec 24, 2011·Chemical Reviews·Aron J CohenWeitao Yang
Jun 29, 2012·The Journal of Physical Chemistry. B·Santiago Aparicio, Mert Atilhan
Jan 12, 2013·Accounts of Chemical Research·Jonathan K Wassei, Richard B Kaner
Jan 19, 2013·Chemical Reviews·Xiangang Hu, Qixing Zhou
Jan 23, 2013·Physical Chemistry Chemical Physics : PCCP·Jules Tshishimbi MuyaArnout Ceulemans
Jan 25, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jules Tshishimbi MuyaArnout Ceulemans
Feb 12, 2013·Chemical Communications : Chem Comm·Vincenzo Palermo
Mar 5, 2013·Chemical Reviews·Hong Ying MaoMorteza Mahmoudi
Apr 26, 2013·Chemical Reviews·Nikolay O McHedlov-Petrossyan
Nov 8, 2013·Chemical Reviews·Zhigang LeiBiaohua Chen
Feb 19, 2014·Journal of Molecular Modeling·Virginia SanzSantiago Aparicio
Mar 13, 2014·Physical Chemistry Chemical Physics : PCCP·Qiao SunDebra J Searles
Jul 6, 2014·The Journal of Physical Chemistry. B·Giane B DamasLuciano T Costa
Jul 30, 2014·Langmuir : the ACS Journal of Surfaces and Colloids·F Shayeganfar, A Rochefort
Aug 2, 2014·The Journal of Physical Chemistry. B·Chun I WangShow A Chen
Sep 4, 2014·The Journal of Physical Chemistry. B·Gregorio GarcíaSantiago Aparicio
Jan 21, 2015·Environmental Science & Technology·Ji Il ChoiSeung Soon Jang
Apr 14, 2015·The Journal of Physical Chemistry. B·Gregorio GarcíaSantiago Aparicio
Jul 25, 2015·The Journal of Physical Chemistry. B·Gregorio GarcíaSantiago Aparicio

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Lena Cardoso, Nuno M Micaelo
Physical Chemistry Chemical Physics : PCCP
Elixabete Rezabal, Thomas Schäfer
© 2021 Meta ULC. All rights reserved