Physical nature of intermolecular interactions in [BMIM][PF6] ionic liquid

Journal of Physical Chemistry B

Volumn 118, Issue 8, 2014, Pages 2147-2156

  Szefczyk, Borys ^a   Sokalski, W Andrzej ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION SPHERE; ELECTRON DELOCALIZATION; ELECTRON TRANSFER; INTERACTION ENERGIES; INTERMOLECULAR INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; MACROSCOPIC PROPERTIES; MOLECULAR DYNAMICS SIMULATIONS;

MOLECULAR DYNAMICS;

IONIC LIQUIDS;

EID: 84897652269     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp411363d     Document Type: Article

References (52)

1. Dong, K.; Song, Y.; Liu, X.; Cheng, W.; Yao, X.; Zhang, S. Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level J. Phys. Chem. B 2012, 116, 1007-1017
2. Xantheas, S. S. On the Importance of the Fragment Relaxation Energy Terms in the Estimation of the Basis Set Superposition Error Correction to the Intermolecular Interaction Energy J. Chem. Phys. 1996, 104, 8821-8824
3. Earle, M. J.; Esperanca, J. M. S. S.; Gilea, M. A.; Lopes, J. N. C.; Rebelo, L. P. N.; Magee, J. W.; Seddon, K. R.; Widegren, J. A. The Distillation and Volatility of Ionic Liquids Nature 2006, 439, 831-824
4. Chowdhury, S.; Mohan, R. S.; Scott, J. L. Reactivity of Ionic Liquids Tetrahedron 2007, 63, 2363-2389
5. Plechkova, N. V.; Seddon, K. R. Applications of Ionic Liquids in the Chemical Industry Chem. Soc. Rev. 2008, 37, 123-150
6. Rooney, D.; Jacquemin, J.; Gardas, R. L. In Ionic liquids; Kirchner, B., Ed.; Topics in Current Chemistry 290; Springer, 2009; pp 185-212.
7. Bernard, U. L.; Izgorodina, E. I.; MacFarlane, D. R. New Insights into the Relationship between Ion-Pair Binding Energy and Thermodynamic and Transport Properties of Ionic Liquids J. Phys. Chem. C 2010, 114, 20472-20478
8. Fumino, K.; Peppel, T.; Geppert-Rybczyńska, M.; Zaitsau, D. H.; Lehmann, J. K.; Verevkin, S. P.; Köckerling, M.; Ludwig, R. The Influence of Hydrogen Bonding on the Physical Properties of Ionic Liquids Phys. Chem. Chem. Phys. 2011, 13, 14064-14075
9. Hayes, R.; Imberti, S.; Warr, G. G.; Atkin, R. The Nature of Hydrogen Bonding in Protic Ionic Liquids Angew. Chem., Int. Ed. 2013, 52, 4623-4627
10. Chałasiński, G.; Szcześniak, M. M. Origins of Structure and Energetics of van der Waals Clusters from ab initio Calculations Chem. Rev. 1994, 94, 1723-1765
11. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Chem. Rev. 1994, 94, 1887-1930
12. Kitaura, K.; Morokuma, K. New Energy Decomposition Scheme for Molecular-Interactions within Hartree-Fock Approximation Int. J. Quantum Chem. 1976, 10, 325-340
13. Sokalski, W. A. The Physical Nature of Catalytic Activity due to the Molecular Environment in Terms of Intermolecular Interaction Theory-Derivation of Simplified Models J. Mol. Catal. 1985, 30, 395-410
14. Sokalski, W. A.; Roszak, S.; Pecul, K. An Efficient Procedure for Decomposition of the SCF Interaction Energy into Components with Reduced basis set Dependence Chem. Phys. Lett. 1988, 153, 153-159
15. n (n=1-3) Complexes Chem. Phys. 2001, 272, 37-45
16. Skwara, B.; Gora, R. W.; Bartkowiak, W. On the Influence of non-additive Interactions on the Optical Properties of the Selected Subsystems of Crystalline Urea Chem. Phys. Lett. 2005, 406, 29-37
17. Gora, R. W.; Sokalski, W. A.; Leszczynski, J.; Pett, V. B. The Nature of Interactions in the Ionic Crystal of 3-Pentenenitrile, 2-Nitro-5-oxo, Ion(-1), Sodium J. Phys. Chem. B 2005, 109, 2027-2033
18. Dyguda, E.; Grembecka, J.; Sokalski, W. A.; Leszczynski, J. Origins of the Activity of PAL and LAP Enzyme Inhibitors: Toward Ab Initio Binding Affinity Prediction J. Am. Chem. Soc. 2005, 127, 1658-1659
19. Szefczyk, B.; Mulholland, A. J.; Ranaghan, K. E.; Sokalski, W. A. Differential Transition-State Stabilization in Enzyme Catalysis: Quantum Chemical Analysis of Interactions in the Chorismate Mutase Reaction and Prediction of the Optimal Catalytic Field J. Am. Chem. Soc. 2004, 126, 16148-16159
20. Szarek, P.; Dyguda-Kazimierowicz, E.; Tachibana, A.; Sokalski, W. A. Physical Nature of Intermolecular Interactions within cAMP-Dependent Protein Kinase Active Site: Differential Transition State Stabilization in Phosphoryl Transfer Reaction J. Phys. Chem. B 2008, 112, 11819-11826
21. Fernandes, A. M.; Rocha, M. A. A.; Freire, M. G.; Marrucho, I. M.; Coutinho, J. A. P.; Santos, L. M. N. B. F. Evaluation of Cation-Anion Interaction Strength in Ionic Liquids J. Phys. Chem. B 2011, 115, 4033-4041
22. Zahn, S.; Uhlig, F.; Thar, J.; Spikermann, C.; Kirchner, B. Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl) Angew. Chem., Int. Ed. 2008, 47, 3639-3641
23. Kossmann, S.; Thar, J.; Kirchner, B.; Hunt, P. A.; Welton, T. Cooperativity in ionic liquids J. Chem. Phys. 2006, 124, 174506
24. Law, G.; Watson, P. R. Surface Tension Measurements of N-Alkylimidazolium Ionic Liquids Langmuir 2001, 17, 6138-6141
25. Tokuda, H.; Hayamizu, K.; Ishii, K.; Abu Bin Hasan Susan, M.; Watanabe, M. Physicochemical Properties and Structures of Room Temperature Ionic Liquids. 1. Variation of Anionic Species J. Phys. Chem. B 2004, 108, 16593-16600
26. Morrow, T. I.; Maginn, E. J. Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate J. Phys. Chem. B 2002, 106, 12807-12813
27. Margulis, C. J.; Stern, H. A.; Berne, B. J. Computer Simulation of a "Green Chemistry" Room-Temperature Ionic Solvent J. Phys. Chem. B 2002, 106, 12017-12021
28. Gora, R. W.; Bartkowiak, W.; Roszak, S.; Leszczynski, J. A New Theoretical Insight into the Nature of Intermolecular Interactions in the Molecular Crystal of Urea J. Chem. Phys. 2002, 117, 1031-1039
29. Löwdin, P. O. Quantum Theory of Cohesive Properties of Solids Adv. Phys. 1956, 5, 1-172
30. Stone, A. J. Distributed Multipole Analysis, or How to Describe a Molecular Charge-distribution Chem. Phys. Lett. 1981, 83, 233-239
31. Sokalski, W. A.; Poirier, R. A. Cumulative Atomic Multipole Representation of the Molecular Charge Distribution and its Basis set Dependence Chem. Phys. Lett. 1983, 98, 86-92
32. Jeziorski, B.; van Hemert, M. C. Variation-Perturbation Treatment of Hydrogen-Bond between Water Molecules Mol. Phys. 1976, 31, 713-729
33. Boys, S. F.; Bernardi, F. Calculation of small Molecular Interactions by Differences of Separate Total Energies-Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
34. Hantal, G.; Cordeiro, M. N. D. S.; Jorge, M. What Does an Ionic Liquid Surface Really Look Like? Unprecedented Details from Molecular Simulations Phys. Chem. Chem. Phys. 2011, 13, 21230-21232
35. Bhargava, B. L.; Balasubramanian, S. Refined Potential Model for Atomistic Simulations of Ionic Liquid [bmim][PF6] J. Chem. Phys. 2007, 127, 114510
36. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J. General Atomic and Molecular Electronic-structure System J. Comput. Chem. 1993, 14, 1347-1363
37. Wadt, W. R.; Hay, P. J. Ab-Initio Effective Core Potentials for Molecular Calculations-Potentials for Main Group Elements Na to Bi J. Chem. Phys. 1985, 82, 284-298
38. Check, C. E.; Faust, T. O.; Bailey, J. M.; Wright, B. J.; Gilbert, T. M.; Sunderlin, L. S. Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements J. Phys. Chem. A 2001, 105, 8111-8116
39. Youngs, T. G. A.; Hardacre, C. Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics Chem. Phys. Chem. 2008, 9, 1548-1558
40. Zhong, X.; Liu, Z.; Cao, D. Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide J. Phys. Chem. B 2011, 115, 10027-10040
41. Köddermann, T.; Paschek, D.; Ludwig, R. Molecular Dynamics Simulations of Ionic Liquids: A Reliable Description of Structure, Thermodynamics and Dynamics Chem. Phys. Chem. 2007, 8, 2464-2470
42. Yan, T.; Li, S.; Jiang, W.; Gao, X.; Xiang, B.; Voth, G. A. Structure of the Liquid-Vacuum Interface of Room-Temperature Ionic Liquids:? A Molecular Dynamics Study J. Phys. Chem. B 2006, 110, 1800-1806
43. Mulliken, R. S. Electronic Population Analysis on LCAO-MO Molecular Wave functions J. Chem. Phys. 1955, 23, 1833-1840
44. Bader, R. F. W. A Quantum Theory of Molecular Structure and its Applications Chem. Rev. 1991, 91, 893-928
45. Szefczyk, B.; Sokalski, W. A.; Leszczynski, J. Optimal Methods for Calculation of the Amount of Intermolecular Electron Transfer J. Chem. Phys. 2002, 117, 6952-6958
46. Khaliullin, R. Z.; Bell, A. T.; Head-Gordon, M. Analysis of Charge Transfer Effects in Molecular Complexes Based on Absolutely Localized Molecular Orbitals J. Chem. Phys. 2008, 128, 184112
47. Schmidt, J.; Krekeler, C.; Dommert, F.; Zhao, Y.; Berger, R.; Delle Site, L.; Holm, C. Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride J. Phys. Chem. B 2010, 114, 6150-6155
48. Prado, C. E. R.; Del Pópolo, M. G.; Youngs, T. G. A.; Kohanoff, J.; Lyndel-Bell, R. M. Molecular Electrostatic Properties of Ions in an Ionic Liquid Mol. Phys. 2006, 104, 2477-2483
49. Wendler, K.; Zahn, S.; Dommert, F.; Berger, R.; Holm, C.; Kirchner, B.; Delle Site, L. Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond J. Chem. Theory Comput. 2011, 7, 3040-3044
50. Clementi, E.; Kistenmacher, H.; Kolos, W.; Romano, S. Non-additivity in Water-Ion-Water Interactions Theor. Chim. Acta 1980, 55, 257-266
51. 6] Ionic Liquids J. Mol. Liq. 2013, 188, 196-202
52. Hoja, J.; Sax, A. F.; Szalewicz, K. Chem.-Eur. J., DOI: 10.1002/chem.201303528.