Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl)

Zahn, Stefan; Uhlig, F.; Thar, Jens; Spickermann, Christian; Kirchner, Barbara

doi:10.1002/anie.200705526

Cited by 175 publications

(164 citation statements)

References 24 publications

Supporting

Mentioning

149

Contrasting

Unclassified

Order By: Relevance

“…On the other hand, the important role of dispersion should not be restricted only to weak non-bonded complexes. For instance, it was shown by Zahn et al [87] using SAPT that dispersion interactions, together with induction ones are responsible for essential physicochemical properties of an imidazolium-based ionic liquid. In the case of complexes with dative bonds, the induction energy is often more stabilizing than the dispersion component, as it was reported for NH 3 → BH 3 and NMe 3 → BH 3 [88].…”

Section: All Values In Kcal/molmentioning

confidence: 99%

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

Matczak

2014

Struct Chem

View full text Add to dashboard Cite

The N → Sn coordination occurring in the (Me 3 SnCN) 2 dimer has been investigated using various computational methods and several theoretical tools possessing great interpretative potential. The dimer is formed by moving the C≡N fragment of the first Me 3 SnCN molecule close to the Sn atom of the second molecule and the resulting N → Sn coordination corresponds to that observed in the crystal structure of trimethyltin cyanide. The geometry of (Me 3 SnCN) 2 is optimized using the MP2 method and its 11 variants, and then it is compared with the reference geometry obtained at the CCSD level of theory. SCS-MP2 reproduces best the reference geometry of (Me 3 SnCN) 2 and its accuracy is close to that of the MP4 (SDQ) method. Two families of basis sets, namely the correlation-consistent basis sets proposed by Dunning and co-workers and the 'def2' basis sets developed by Ahlrichs and co-workers, are taken into account and their effect on the geometry of the dimer is examined in detail. The intermolecular interaction in (Me 3 SnCN) 2 has been analyzed using SAPT, NBO, QTAIM, and ELF. The results indicate that the (Me 3 SnCN) 2 dimer possesses a weak N → Sn coordination bond whose character is predominantly ionic. A value of −7.64 kcal/mol is proposed to be the best estimate of the interaction energy between the Me 3 SnCN molecules in the dimer.

show abstract

Section: All Values In Kcal/molmentioning

confidence: 99%

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

Matczak

2014

Struct Chem

View full text Add to dashboard Cite

show abstract

“…[31] Finally, apart from coulombic and hydrogen-bonding interactions, dispersion and induction forces also significantly contribute to the specific interactions between anion and cation. [5] From ab inito calculations, considerable differences between ILs and classical molten salts were found due to different dispersive and inductive contributions, which may be an explanation for the reduced melting points and viscosities of ILs. [5] Interactions between IL ions are closely related to their electronic structure.…”

Section: Introductionmentioning

confidence: 98%

“…[5] From ab inito calculations, considerable differences between ILs and classical molten salts were found due to different dispersive and inductive contributions, which may be an explanation for the reduced melting points and viscosities of ILs. [5] Interactions between IL ions are closely related to their electronic structure. A very powerful experimental method in this respect is photoelectron spectroscopy (PES), which provides direct access to the electronic structure of a compound.…”

Section: Introductionmentioning

confidence: 98%

“…Apart from coulomb forces, dispersive and inductive interactions as well as hydrogen-bonding-type interactions play a considerable role in ILs. [5,6] In particular for the intensively studied class of imidazoliumbased ILs, many groups have tried to qualitatively (and in some cases also quantitatively) correlate interactions between the ions with the physicochemical properties of the IL. [7][8][9][10][11][12][13][14] Due to the ILs ionic nature, coulombic interactions are expected to play a pronounced role.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Towards a Molecular Understanding of Cation–Anion Interactions—Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X‐ray Photoelectron Spectroscopy and Theoretical Calculations

Cremer

Kolbeck

Lovelock

et al. 2010

Chemistry A European J

Self Cite

277

335

View full text Add to dashboard Cite

Ten [C(8)C(1)Im](+) (1-methyl-3-octylimidazolium)-based ionic liquids with anions Cl(-), Br(-), I(-), [NO(3)](-), [BF(4)](-), [TfO](-), [PF(6)](-), [Tf(2)N](-), [Pf(2)N](-), and [FAP](-) (TfO=trifluoromethylsulfonate, Tf(2)N=bis(trifluoromethylsulfonyl)imide, Pf(2)N=bis(pentafluoroethylsulfonyl)imide, FAP=tris(pentafluoroethyl)trifluorophosphate) and two [C(8)C(1)C(1)Im](+) (1,2-dimethyl-3-octylimidazolium)-based ionic liquids with anions Br(-) and [Tf(2)N](-) were investigated by using X-ray photoelectron spectroscopy (XPS), NMR spectroscopy and theoretical calculations. While (1)H NMR spectroscopy is found to probe very specifically the strongest hydrogen-bond interaction between the hydrogen attached to the C(2) position and the anion, a comparative XPS study provides first direct experimental evidence for cation-anion charge-transfer phenomena in ionic liquids as a function of the ionic liquid's anion. These charge-transfer effects are found to be surprisingly similar for [C(8)C(1)Im](+) and [C(8)C(1)C(1)Im](+) salts of the same anion, which in combination with theoretical calculations leads to the conclusion that hydrogen bonding and charge transfer occur independently from each other, but are both more pronounced for small and more strongly coordinating anions, and are greatly reduced in the case of large and weakly coordinating anions.

show abstract

“…Three task-specific ionic liquids (TSILs), tetrabutylammonium di ( The extraction experiments were carried out in a similar manor to the extraction experiments described in Sect. [DEHP] can be attributed to the "like-dissolves-like" principle; in other words, the ionic extracting complexes formed by REEs and ionic extractants have greater stability and solubility in ILs than in DPIB [107][108][109][110]. The right plot in Fig.…”

Section: Talspeak-like Extraction Of Rees With Task-specific Ilsmentioning

confidence: 99%

Separating Rare-Earth Elements with Ionic Liquids

Mehio

Luo

Do‐Thanh

et al. 2016

Green Chemistry and Sustainable Technology

View full text Add to dashboard Cite

The rare-earth elements (REEs) are a group of 17 chemically similar metallic elements; this group consists of scandium, yttrium, and 15 lanthanides. Due to their essential role in permanent magnets, lamp phosphors, catalysts, and rechargeable batteries, the REEs have become an essential component of the global transition to a green economy. Currently, with China producing over 90 % of the global REE output and its increasingly tightening export quota, the rest of the world is confronted with the potential risk of REE shortage. As such, many countries will have to rely on recycling REEs from pre-consumer scrap, industrial residues, and REE-containing end-of-life products. Over the course of the last two decades, ionic liquids have been increasingly used to separate REEs in the recycling process. Ionic liquids (ILs) are a class of molten salts that are liquid at temperatures below 100 C. ILs are amenable to the recycling of REEs because the cation and anion components are readily tailored to a given process, and they offer numerous advantages over typical organic solvents, such as low volatility, low flammability, a broad temperature range of stability, the ability to dissolve both inorganic and organic compounds, high conductivity, and wide electrochemical windows. In this chapter, we discuss the performance of several IL-based extraction systems used to separate and recycle REEs.

show abstract

Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl)

Cited by 175 publications

References 24 publications

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

Towards a Molecular Understanding of Cation–Anion Interactions—Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X‐ray Photoelectron Spectroscopy and Theoretical Calculations

Separating Rare-Earth Elements with Ionic Liquids

Contact Info

Product

Resources

About