Some Considerations about the Anodic Limit of Ionic Liquids Obtained by Means of DFT Calculations
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. QSAR and Anodic Limit of Different Anions
3.2. Ab-Initio and DFT Calculation of the Anodic Limit
3.3. Development of an Empirical Model
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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MP2 eV | HF eV | B3LYP eV | MN-12SX eV | M11 eV | Experimental Anodic Limit V | |
---|---|---|---|---|---|---|
acetate | −4.33 | −4.35 | 0.26 | −0.25 | −3.05 | 4.64 [24,27] |
AsF6 | −11.36 | −11.25 | −4.76 | −5.44 | −8.44 | 6.5 [7] |
B(CF3)4 | −9.71 | −9.24 | −4.56 | −4.87 | −7.59 | 6.48 [28] |
B(CN)4 | −8.65 | −9.01 | −5.18 | −5.32 | −8.33 | 6.30 [29,30] |
BETI | −8.49 | −8.24 | −3.86 | −4.26 | −6.99 | 5.65 [31] |
BF4 | −9.64 | −9.55 | −3.13 | −3.76 | −6.82 | 5.76 [24,30,32,33,34] |
BH4 | −4.67 | −4.67 | −0.87 | −0.85 | −3.72 | 2.0 [35] |
BOB | −8.61 | −8.32 | −3.7 | −4.06 | −6.81 | 4.5 [36] |
Cl | −3.38 | −3.38 | 0.4 | 0.27 | −2.5 | 3.60 [24,32,34,37] |
ClO4 | −7.33 | −7.21 | −2.14 | −2.63 | −5.48 | 5.71 [24,38] |
cyanopyrrolide | −2.81 | −2.77 | −0.49 | −0.53 | −3.06 | 3.37 [39] |
DCA | −4.32 | −4.31 | −0.97 | −1.1 | −3.74 | 2.82 [24,40] |
FAP | −8.83 | −8.38 | −4.08 | −4.39 | −7.00 | 5.72 [29,32] |
FSI | −8.34 | −8.16 | −3.72 | −4.06 | −6.85 | 5.62 [40,41] |
FTFSI | −8.2 | −7.93 | −3.63 | −3.97 | −6.71 | 5.00 [42] |
HSO4 | −6.48 | −6.24 | −1.56 | −1.88 | −4.81 | 6.86 [24] |
IM14 | −8.47 | −8.22 | −3.84 | −4.24 | −6.97 | 4.85 [31,43] |
Im(BF3)2 | −5.81 | −5.99 | −3.3 | −3.33 | −6.11 | 5.35 [44] |
NO3 | −5.72 | −5.39 | 0.01 | −0.63 | −3.48 | 4.57 [24] |
ODFB | −7.73 | −7.41 | −3.98 | −3.1 | −5.86 | 4.2 [45] |
PF6 | −10.86 | −10.71 | −4.27 | −4.92 | −7.94 | 5.38 [32,34] |
TFO | −7.01 | −6.84 | −2.02 | −2.47 | −5.33 | 5.50 [24,32,34] |
TFSAM | −6.11 | −6.16 | −2.43 | −2.67 | −5.38 | 5.70 [40] |
TFSI | −8.32 | −8.06 | −3.67 | −4.07 | −6.8 | 5.65 [24,29,32,34,40] |
thiocyanate | −3.42 | −3.44 | −0.41 | −0.4 | −3.08 | 3.65 [46,47] |
triazolide | −3.18 | −3.31 | −0.54 | −0.6 | −3.38 | 3.57 [39] |
TSAC | −6.85 | −6.72 | −2.81 | −3.11 | −5.81 | 6.02 [40] |
Functional | Type of Approximation | MSE (V2) |
---|---|---|
M08-HX | GH-mGGA | 1.61 |
M11 | RSH-mGGA | 1.64 |
M06-2X | GH-mGGA | 1.81 |
MN-12SX | RSH-mGGA | 1.81 |
MP2 | -- | 1.87 |
M11-L | mGGA | 1.97 |
BMK | mGGA | 2.00 |
ωB97X-D | RSH-GGA | 2.18 |
ωB97M-V | RSH-mGGA | 2.22 |
CAM-B3LYP | RSH-GGA | 2.27 |
B3LYP | GH-GGA | 2.78 |
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Paolone, A.; Di Muzio, S.; Palumbo, O.; Brutti, S. Some Considerations about the Anodic Limit of Ionic Liquids Obtained by Means of DFT Calculations. Entropy 2023, 25, 793. https://doi.org/10.3390/e25050793
Paolone A, Di Muzio S, Palumbo O, Brutti S. Some Considerations about the Anodic Limit of Ionic Liquids Obtained by Means of DFT Calculations. Entropy. 2023; 25(5):793. https://doi.org/10.3390/e25050793
Chicago/Turabian StylePaolone, Annalisa, Simone Di Muzio, Oriele Palumbo, and Sergio Brutti. 2023. "Some Considerations about the Anodic Limit of Ionic Liquids Obtained by Means of DFT Calculations" Entropy 25, no. 5: 793. https://doi.org/10.3390/e25050793