How much water is needed to ionize formic acid?

Journal of Physical Chemistry A

Volumn 117, Issue 36, 2013, Pages 8660-8670

  Maity, Dilip K ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC BASIS FUNCTIONS; ELECTRONIC STRUCTURE THEORY; ELECTROSTATIC COMPONENTS; GEOMETRICAL ARRANGEMENTS; INTERACTION ENERGIES; MOLECULAR PROPERTIES; SOLVENT STABILIZATION; STATIC POLARIZABILITIES;

CARRIER CONCENTRATION; ELECTRONIC STRUCTURE; HYDRATION; MOLECULES; SOLVENTS; STABILIZATION;

FORMIC ACID;

EID: 84884329272     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp403032e     Document Type: Article

References (44)

1. Headrick, J. M.; Diken, E. G.; Walters, R. S.; Hammer, N. I.; Christie, R. A.; Cui, J.; Myshakin, E. M.; Duncan, M. A.; Johnson, M. A.; Jordan, K. D. Spectral Signatures of Hydrated Proton Vibrations in Water Clusters Science 2005, 308, 1765-1769
2. Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages Science 2004, 304, 1134-1137
3. n=1-4 (X=F, Cl, Br, I) Clusters: Ab initio Study J. Chem. Phys. 2000, 112, 101-105
4. n=1-4 [X=F, Cl, Br, I] Clusters J. Chem. Phys. 2000, 113, 5259-5273
5. 5,6 (X = F,Cl,Br,I): Ab Initio Study J. Chem. Phys. 2002, 116, 5509-5520
6. Ayala, R.; Martinez, J. M.; Pappalardo, R. R.; Marcos, E. S. On the Halide Hydration Study: Development of First-Principles Halide Ion-Water Interaction Potential Based on a Polarizable Model J. Chem. Phys. 2003, 119, 9538-9549
7. Ayala, R.; Martinez, J. M.; Pappalardo, R. R.; Marcos, E. S. Theoretical Study of the Microsolvation of the Bromide Anion in Water, Methanol, and Acetonitrile: Ion-Solvent vs Solvent-Solvent Interactions J. Phys. Chem. A 2000, 104, 2799-2807
8. Ayala, R.; Martinez, J. M.; Pappalardo, R. R.; Saint-Martin, H.; Ortega-Blake, I.; Marcos, E. S. Development of First-Principles Interaction Model Potentials. An Application to the Study of the Bromide Hydration J. Chem. Phys. 2002, 117, 10512-10525
9. Ayala, R.; Martinez, J. M.; Pappalardo, R. R.; Marcos, E. S. Study of the Stabilization Energies of Halide-Water Clusters: An Application of First-Principles Interaction Potentials Based on a Polarizable and Flexible Model J. Chem. Phys. 2004, 121, 7269-7276
10. n Clusters Science 2003, 299, 1367-1372
11. Weber, J. M.; Kelley, J. A.; Nielson, S. B.; Ayotte, P.; Johnson, M. A. Isolating the Spectroscopic Signature of a Hydration Shell With the Use of Clusters: Superoxide Tetrahydrate Science 2000, 287, 2461-2463
12. n(1 ≤, n ≤ 5) Clusters J. Chem. Phys. 2001, 114, 2698-2707
13. n Complexes: Infrared Spectroscopic and Ab Initio Studies J. Chem. Phys. 2003, 118, 4945-4954
14. 2O (X = Cl, Br, I) Complexes via Argon Predissociation Spectroscopy J. Am. Chem. Soc. 1998, 120, 12361-12362
15. 2O Clusters (n=1-8) J. Phys. Chem. A 2008, 112, 744-751
16. -: A Theoretical Study on Structure, Stability and IR Spectra J. Phys. Chem. A 2008, 112, 3399-3408
17. -2: A Theoretical Study J. Phys. Chem. A 2009, 113, 13443-13447
18. 2O) Series J. Phys. Chem. A 2004, 108, 3910-3915
19. 2 with an Excess Electron: Experiment vs. Theory J. Phys. Chem. A 2011, 115, 3559-3564
20. Ramondo, F.; Sodeau, J. R.; Roddis, T. B.; Williams, N. A. An Ab Initio and Experimental Study of Bromine on Low-Temperature Water Clusters and Ice Surfaces Phys. Chem. Chem. Phys. 2000, 2, 2309-2318
21. 2O) n (n = 1-5): A Molecular Orbital Study J. Phys. Chem. A 1999, 103, 3535-3547
22. + Ion Pair J. Phys. Chem. A 2004, 108, 10578-10585
23. Weber, K. H.; Tao, F. M. Ionic Dissociation of Perchloric Acid in Microsolvated Clusters J. Phys. Chem. A 2001, 105, 1208-1213
24. Odde, S.; Mhin, B. J.; Lee, S.; Lee, H. M.; Kim, K. S. Dissociation Chemistry of Hydrogen Halides in Water J. Chem. Phys. 2004, 120, 9524-9535
25. Rozenberg, M.; Loewenschuss, A. Matrix Isolation Infrared Spectrum of the Sulfuric Acid Monohydrate Complex: New Assignments and Resolution of the "Missing H-Bonded ν(OH) Band" Issue J. Phys. Chem. A 2009, 113, 4963-4971
26. Leopold, K. R. Hydrated Acid Clusters Annu. Rev. Phys. Chem. 2011, 62, 327-349
27. Millet, D. B. Natural Atmospheric Acidity Nat. Geosci. 2012, 5, 8-9
28. Aloisio, S.; Hintze, P. E.; Vaida, V. The Hydration of Formic Acid J. Phys. Chem. A 2002, 106, 363-370
29. Zhou, Z.; Shi, Y.; Zhou, X. Theoretical Studies on the Hydrogen Bonding Interaction of Complexes of Formic Acid with Water J. Phys. Chem. A 2004, 108, 813-822
30. Wei, D.; Truchon, J.; Sirois, S.; Salahub, D. Solvation of Formic Acid and Proton Transfer in Hydrated Clusters J. Chem. Phys. 2002, 116, 6028-6038
31. Priem, D.; Ha, T.; Bauder, A. Rotational Spectra and Structures of Three Hydrogen-Bonded Complexes Between Formic Acid and Water J. Chem. Phys. 2000, 113, 169-175
32. Marushkevich, K.; Khriachtchev, L.; Rasanen, M. Hydrogen Bonding between Formic Acid and Water: Complete Stabilization of the Intrinsically Unstable Conformer J. Phys. Chem. A 2007, 111, 2040-2042
33. Morita, A. Water Polarizability in Condensed Phase: Ab Initio Evaluation by Cluster Approach J. Comput. Chem. 2002, 23, 1466-1471
34. Jensen, L.; Swart, M.; van Duijnen, P. T.; Snijders, J. G. Medium Perturbations on the Molecular Polarizability Calculated within a Localized Dipole Interaction Model J. Chem. Phys. 2002, 117, 3316-3321
35. Ghanty, T. K.; Ghosh, S. K. Polarizability of Water Clusters: An Ab Initio Investigation J. Chem. Phys. 2003, 118, 8547-8551
36. Chai, J.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
37. Su, P.; Li, H. Energy Decomposition Analysis of Covalent Bonds and Intermolecular Interactions J. Chem. Phys. 2009, 131, 014102 (1-15)
38. Khaliullin, R. Z.; Cobar, E. A.; Lochan, R. C.; Bell, A. T.; Head-Gordon, M. Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals J. Phys. Chem. A 2007, 111, 8753-8765
39. Schmidt, M. W. A. General Atomic and Molecular Electronic Structure System J. Comput. Chem. 1993, 14, 1347-1363
40. Schaftenaar, G.; Noordik, J. H. Molden: A Pre- and Post-Processing Program for Molecular and Electronic Structures J. Comput.-Aided Mol. Des. 2000, 14, 123-134
41. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 271, 787-799
42. Mangiatordi, G. F.; Brémond, E.; Adamo, C. DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics J. Chem. Theory Comput. 2012, 8, 3082-3088
43. Mayer, I. Charge, Bond Order and Valence in the Ab Initio SCF Theory Chem. Phys. Lett. 1983, 97, 270-274
44. Millikan, R. C.; Pitzer, K. S. Infrared Spectra and Vibrational Assignment of Monomeric Formic Acid J. Chem. Phys. 1957, 27, 1305-1308