CICECO, Departamento de Química, Universidade de Aveiro, Aveiro, Portugal
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1 Evidence for the Interactions Occurring between Ionic Liquids and Tetraethylene Glycol in Binary Mixtures and Aqueous Biphasic Systems Luciana I. N. Tomé, Jorge F. B. Pereira,, Robin D. Rogers, Mara G. Freire, José R. B. Gomes and João A. P. Coutinho * CICECO, Departamento de Química, Universidade de Aveiro, Aveiro, Portugal Center for Green Manufacturing and Department of Chemistry, The University of Alabama, Tuscaloosa, AL, 35487, USA This Supporting Information contains: the densities for binary mixtures of water and TEG calculated from the MD simulations (Table S1); full set of electrostatic charges for the ILs and TEG model (Tables S2 to S6); compositions (wt%) of the mixtures at which the MD calculations and the 1 H NMR experiments were performed (Table S7); compositions of the biphasic region of the [C 4 mim]cl/peg/water phase diagram at which the additional MD simulations were performed (Table S8); comparison of the experimental and calculated densities for binary mixtures of water and TEG (Figure S1); compositions of the experimental phase diagrams of the ABS composed of PEG 1500 and [C 4 mim]cl at which the 1 H NMR experiments and the MD simulations were performed (Figure S2); 1 H NMR chemical shifts deviations between PEG-200 and [C 4 mim]cl (Figures S3 and S4); radial distribution functions between the anion and cation of [C 2 mim]cl and the hydrogen and carbon atoms of TEG (Figures S5 and S6); snapshot from a simulation of ([C 4 mim]cl+teg) (Figure S7); radial distribution functions between the anions and selected atoms of the cations of [C 1 mim]cl/[c 4 mim]cl/[c 6 mim]cl and different molecular regions of TEG for the binary systems (Figures S8 to S13); comparison of the radial distribution functions for the interactions of selected groups of TEG with the anions (Figure S14) and with selected atoms of the cations (Figures S15 to S18) for the binary systems and with water (Figure S19) for the different ternary systems; radial distribution functions between the anion and cation of [C 4 mim]cl and the hydrogen and carbon atoms of TEG for (TEG + [C 4 mim]cl + water) ternary mixtures (Figures S20 and S21); radial distribution functions between the anions and selected atoms of the cations of [C 1 mim]cl/[c 2 mim]cl//[c 6 mim]cl and different molecular regions of TEG for the ternary systems (Figures S22 to S27), and the references complete author list.
2 Table S1. Densities (ρ) for binary mixtures of water (1) + TEG (2) at T = K calculated from the MD simulations. x water ρ / (kg m -3 )
3 Table S2. Atomic charges used in the MD simulations for [C 1 mim]cl. Atom numbering corresponds to the adjacent diagram. Atom numbering Electrostatic Charges / e 1 N C C N C C H C H H H H H H H H 0.141
4 Table S3. Atomic charges used in the MD simulations for [C 2 mim]cl. Atom numbering corresponds to the adjacent diagram. Atom numbering Electrostatic Charges / e 1N C C N C C H C H H H H H H H C H H H 0.062
5 Table S4. Atomic charges used in the MD simulations for [C 4 mim]cl. Atom numbering corresponds to the adjacent diagram. Atom numbering Electrostatic Charges / e 1 C N C C N C C C C C H H H H H H H H H H H H H H H 0.074
6 Table S5. Atomic charges used in the MD simulations for [C 6 mim]cl. Atom numbering corresponds to the adjacent diagram. Atom numbering Electrostatic Charges / e 1 C C N C N C C C C C H H H H H H C H H H H H H H H C H H H H H 0.057
7
8 Table S6. Atomic charges used in the MD simulations for TEG. Atom numbering corresponds to the adjacent diagram. Atom numbering Electrostatic Charges / e 1 O C H H C H H C H H O C H H C H H O C H H C H H O H C H H O H 0.456
9
10 Table S7. Composition (xwt%) of the mixtures at which the MD calculations and the 1 H NMR experiments were performed. MD [C 4 mim]cl TEG water H NMR [C 4 mim]cl PEG-200 water 1 st set nd set rd set Table S8. Compositions of the biphasic region of the [C 4 mim]cl/peg/water phase diagram [ref. 40] at which the additional MD simulations were performed. Number of ion pairs/molecules considered in the MD simulations Mole fraction [C 4 mim]cl TEG water [C 4 mim]cl PEG1500 water Binary system Ternary system
11 ρ (g/cm 3 ) experimental (ref 80) MD simulations (this work) x 1 Figure S1. Experimental (ref. 80) and calculated (this work) densities (ρ) for binary mixtures of water (1) + TEG (2) at T = K.
12 Figure S2. Experimental phase diagrams for the ABS composed of PEG 1500 and [C 4 mim]cl at K (red squares) and K (black dots) [ref. 40]. The blue triangles represent the compositions at which the MD simulations were performed and the green triangles represent the compositions at which the 1 H NMR experiments were performed.
13 0.02 δ H / ppm C PEG200 / (mol.kg -1 ) H2 H5 H4 HB1 Htm HB2 HB3 Htb C D 2O / (mol.kg -1 ) - Figure S3. 1 H NMR chemical shifts deviations between PEG-200 and [C 4 mim]cl in deuterated aqueous solutions and that of pure [C 4 mim]cl (1.0 mol kg -1 ) in heavy water as a function of PEG-200 molality.
14 C D 2O / (mol.kg -1 ) δ H / ppm Hc Hb Ha C [C 4mim]Cl / (mol.kg -1 ) Figure S4. 1 H NMR chemical shifts deviations between PEG-200 and [C 4 mim]cl in deuterated aqueous solutions and that of pure PEG-200 (1.0 mol kg -1 ) in heavy water as a function of [C 4 mim]cl molality.
15 Figure S5. Radial distribution functions between the anion of [C 2 mim]cl and the hydrogen atoms of TEG.
16 (a) (b)
17 (c) (d)
18 Figure S6. Radial distribution functions between selected atoms of the cation of [C 2 mim]cl and the hydrogen and carbon atoms of TEG.
19 Figure S7. Snapshot from a simulation of ([C 4 mim]cl+teg) showing the preferential conformations adopted by the TEG molecules and the distances (Å) between selected atoms. Red, white and green spheres represent oxygen atoms, hydrogen atoms and chloride ions, respectively.
20 Figure S8. Radial distribution functions between the anion of [C 1 mim]cl and different molecular regions of TEG.
21 (a) (b)
22 (c) Figure S9. Radial distribution functions between selected atoms of the cation of [C 1 mim]cl and different molecular regions of TEG.
23 Figure S10. Radial distribution functions between the anion of [C 4 mim]cl and different molecular regions of TEG.
24 (a) (b)
25 (c) (d)
26 Figure S11. Radial distribution functions between selected atoms of the cation of [C 4 mim]cl and different molecular regions of TEG. Figure S12. Radial distribution functions between the anion of [C 6 mim]cl and different molecular regions of TEG.
27 (a) (b)
28 (c) (d)
29 Figure S13. Radial distribution functions between selected atoms of the cation of [C 6 mim]cl and different molecular regions of TEG. Figure S14. Comparison of the RDFs for the interactions of TEG protons and the anion of [C 1 mim]cl, [C 2 mim]cl, [C 4 mim]cl and [C 6 mim]cl.
30 Figure S15. Comparison of the RDFs for the interactions of the oxygen atom of the hydroxyl group of TEG and the H4 atom of the imidazolium ring of the cation of [C 1 mim]cl, [C 2 mim]cl, [C 4 mim]cl and [C 6 mim]cl.
31 Figure S16. Comparison of the RDFs for the interactions of the O1 atom of TEG and the H2 atom of the imidazolium ring of the cation of [C 1 mim]cl, [C 2 mim]cl, [C 4 mim]cl and [C 6 mim]cl.
32 Figure S17. Comparison of the RDFs for the interactions of the oxygen atom of the hydroxyl group of TEG and the terminal carbon atom of the cation of [C 1 mim]cl, [C 2 mim]cl, [C 4 mim]cl and [C 6 mim]cl.
33 Figure S18. Comparison of the RDFs for the interactions of the ether oxygens of TEG and the terminal carbon atom of the cation of [C 1 mim]cl, [C 2 mim]cl, [C 4 mim]cl and [C 6 mim]cl.
34 Figure S19. Comparison of the RDFs for the interaction of the hydrogen atoms of water with the O1 and O(OH) atoms of TEG, for the systems (TEG + IL + water).
35 Figure S20. Radial distribution functions between the anion of [C 4 mim]cl and the hydrogen and carbon atoms of TEG for (TEG + [C 4 mim]cl + water) ternary mixtures.
36 (a) (b)
37 (c) (d)
38 (e) (f)
39 (g) Figure S21. Radial distribution functions between selected atoms of the cation of [C 4 mim]cl and different regions of TEG, for (TEG + [C 4 mim]cl + water) ternary mixtures.
40 Figure S22. Radial distribution functions between the anion of [C 6 mim]cl and different molecular regions of TEG, for (TEG + [C 6 mim]cl + water) ternary mixtures.
41 (a) (b)
42 (c) (d)
43 (e) (f)
44 (g) (h)
45 Figure S23. Radial distribution functions between selected atoms of the cation of [C 6 mim]cl and different molecular regions of TEG, for (TEG + [C 6 mim]cl + water) ternary mixtures. Figure S24. Radial distribution functions between the anion of [C 2 mim]cl and different molecular regions of TEG, for (TEG + [C 2 mim]cl +water) ternary mixtures.
46 (a) (b)
47 (c) (d)
48 Figure S25. Radial distribution functions between selected atoms of the cation of [C 2 mim]cl and different molecular regions of TEG, for (TEG + [C 2 mim]cl + water) ternary mixtures. Figure S26. Radial distribution functions between the anion of [C 1 mim]cl and different molecular regions of TEG, for (TEG + [C 1 mim]cl + water) ternary mixtures.
49 (a) (b)
50 Figure S27. Radial distribution functions between selected atoms of the cation of [C 1 mim]cl and different molecular regions of TEG, for (TEG + [C 1 mim]cl + water) ternary mixtures. References: Complete author list (84) Frisch, M.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Bannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford CT, 2009.
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