Molecular interactions between fullerene C60 and ionic liquids

Maciel, Cleiton; Fileti, Eudes Eterno

doi:10.1016/j.cplett.2013.03.015

Cited by 34 publications

(68 citation statements)

References 34 publications

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“…Significant progress has been made in the application of molecular dynamics simulations to similar systems [19,20,30,31]. The initial configuration of each system consisted of an agglomerate species of C 60 .…”

Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Wang

Tang

Peijnenburg

2014

Enviro Toxic and Chemistry

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Increased use and production of carbon nanomaterials (e.g., fullerene C60 ) and ionic liquids (ILs) may result in their concomitant releases into the environment. Inevitably there will be interactions between carbon nanoparticles (CNPs) and ILs. However, experimental data on the interaction of CNPs with ILs are not readily available, and the mechanism behind the interactions is still elusive. To contribute to an understanding of the molecular interactions established between CNPs and ILs, theoretical investigations at multiple levels were performed to determine the interactions of C60 with 6 different imidazolium-based ILs. The results indicate that C60 mainly interacts with the IL molecules through the van der Waals, π-cation, and hydrophobic interactions. Mulliken population analysis suggests that charge transfer occurs from the IL to C60 during the C60 -IL interaction. The self-diffusion coefficient (D) of C60 in [C60 + IL] systems reaches the maximum in the case of moderate C60 -IL interaction (interaction energy, EINT ), implying that in this case a good dispersion of an agglomerate species of C60 is obtained. The D value of C60 in [C60 + IL +water] systems increases with an increase of the EINT , implying that the presence of ILs can play an important role in the aqueous dispersion of the C60 agglomerate.

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Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Wang

Tang

Peijnenburg

2014

Enviro Toxic and Chemistry

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“…Maciel et al also found that in [C 4 mim][BF 4 ] the IL-cation nears the surface of C 60 described using an extensive MD simulation. 20 To make insight into the structure of ILs around the C 60 more deeply, the RDF profiles of nitrogen-2 atom in [C n mim]…”

Section: Resultsmentioning

confidence: 99%

“…16 Moreover, contemporary studies indicate that their "greenness" depends strongly on their structures, 17 and that these intrinsic properties also make ILs superior as ideal dispersing media for CNPs. [18][19][20] Accordingly, it is presently unclear whether CNPs produced in the presence of ILs will directly correspond to CNP-IL complexes that will be found in the environment. Furthermore, though there is no direct evidence for ILs being found in the environment, recent efforts to prepare for possible release suggest that ILs can present a low to high risk to human and ecological species.…”

Section: Introductionmentioning

confidence: 99%

Impacts of C₆₀-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C₆₀Dispersion Behavior: Insights at the Molecular Level

Wang

Tang²,

Wang³

2014

Bulletin of the Korean Chemical Society

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Mechanisms underlying the impacts of interactions between carbon nanoparticles (CNPs) and ionic liquids (ILs) on the physicochemical behavior of CNPs need to be more full worked out. This manuscript describes a theoretical investigation at multiple levels on the interactions of fullerene C 60 with 21 imidazolium-based ILs of varying alkyl side chain lengths and anionic types and their impacts on C 60 dispersion behavior. Results show that π-cation interaction contributed to mechanism of the C 60 -IL interaction more than π-anion interaction. The calculated interaction energy (E INT ) indicates that C 60 can form stable complex with each IL molecule. Moreover, the direction of charge transfer occurred from IL to C 60 during the C 60 -IL interaction. Quantitative models were developed to evaluate the self-diffusion coefficient of C 60 (D fullerene ) in bulk ILs. Three interpretative molecular descriptors (heat of formation, E INT , and charge) that describe the C 60 -IL interactions and the alkyl side chain length were found to be determinants affecting D fullerene .

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“…The majority of these works are based on the applications of classic Molecular Dynamics methods (MD). 4,5,6,7,8,9,10,11 Nevertheless, Density Functional Theory (DFT) simulations 12 or quantitative structure properties relationship (QSPR) 13 studies have been also published. Among the new alternatives studied for C 60 dispersion in solvents, the recent works by Chaban et al 5 …”

Section: Introductionmentioning

confidence: 98%

Theoretical Study on the Solvation of C₆₀Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism

García

Aparício

2015

J. Phys. Chem. B

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As a continuation of our previous work (J. Phys. Chem. B, 2014, 118, 11330) on the solvation of C60 by ionic liquids (ILs) using Molecular Dynamic simulations, this paper reports a systematic density functional theory (DFT) analysis on the interaction mechanism between C60 and 24 different ionic liquids (belonging to the imidazolium, piperazinium, and cholinium groups). Properties such as binding energies, charge distributions, intermolecular interactions, or electronic structure were analyzed as a function of the selected ILs. The stronger IL-C60 interactions would be related with π-π stacking between the C60 surface and anions such as salycilate ([SA]). Likewise, the electronic structure analysis pointed to a well-defined relationship between the energetics of IL-C60 systems and IL features. Therefore, ILs with deep HOMO energies as well as weak interaction between both ions would be a priori good candidates for C60 solvation. Although only short-range interactions are studied in the framework of DFT, this work provides useful information for the rational design of ILs that could exhibit suitable features as C60 solvents.

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Molecular interactions between fullerene C60 and ionic liquids

Cited by 34 publications

References 34 publications

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Impacts of C₆₀-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C₆₀Dispersion Behavior: Insights at the Molecular Level

Theoretical Study on the Solvation of C₆₀Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism

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Molecular interactions between fullerene C60 and ionic liquids

Cited by 34 publications

References 34 publications

Theoretical investigations on C60–ionic liquid interactions and their impacts on C60 dispersion behavior

Theoretical investigations on C60–ionic liquid interactions and their impacts on C60 dispersion behavior

Impacts of C60-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C60Dispersion Behavior: Insights at the Molecular Level

Theoretical Study on the Solvation of C60Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism

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Product

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About

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Impacts of C₆₀-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C₆₀Dispersion Behavior: Insights at the Molecular Level

Theoretical Study on the Solvation of C₆₀Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism