Effect of microhydration on dissociation of trifluoroacetic acid

Journal of Physical Chemistry A

Volumn 118, Issue 29, 2014, Pages 5443-5453

  Krishnakumar, Parvathi ^a,b   Maity, Dilip Kumar ^a,b  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

^b HOMI BHABHA NATIONAL INSTITUTE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ELECTRONIC STRUCTURE; ELECTROSTATICS; HYDRATION; TRIFLUOROACETIC ACID;

ATOMIC BASIS FUNCTIONS; DISPERSION-CORRECTED DENSITY FUNCTIONAL; ELECTRONIC STRUCTURE CALCULATIONS; ELECTROSTATIC COMPONENTS; ENERGY DECOMPOSITION ANALYSIS; INTERACTION ENERGIES; MOLECULAR LEVEL INTERACTIONS; SOLVENT STABILIZATION;

MOLECULES;

TRIFLUOROACETIC ACID; WATER;

CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

MOLECULAR STRUCTURE; QUANTUM THEORY; TRIFLUOROACETIC ACID; WATER;

EID: 84905027737     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp502976e     Document Type: Article

References (34)

1. 5-8 Clusters: Evidence for Symmetric Proton Hydration J. Am. Chem. Soc. 2000, 122, 1398-1410
2. 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
3. Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages Science 2004, 304, 1134-1137
4. n =1-4 [X=F, Cl, Br, I] Clusters J. Chem. Phys. 2000, 113, 5259-5273
5. Woutersen, S.; Bakker, H. J. Ultrafast Vibrational and Structural Dynamics of the Proton in Liquid Water Phys. Rev. Lett. 2006, 96, 138305-1-138305-4
6. Marx, D. Proton Transfer 200 Years after von Grotthuss: Insights from Ab initio Simulations Chem.Phys. Chem. 2006, 7, 1848-1870
7. 2O) n (n = 1-5): A Molecular Orbital Study J. Phys. Chem. A 1999, 103, 3535-3547
8. + Ion Pair J. Phys. Chem. A 2004, 108, 10578-10585
9. Weber, K. H.; Tao, F. M. Ionic Dissociation of Perchloric Acid in Microsolvated Clusters J. Phys. Chem. A 2001, 105, 1208-1213
10. 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
11. Leopold, K. R. Hydrated Acid Clusters Annu. Rev. Phys. Chem. 2011, 62, 327-349
12. Maity, D. K. How Much Water is Needed to Ionize Formic Acid? J. Phys. Chem. A 2013, 117, 8660-8670
13. 4 Below 1 K: The Smallest Droplet of Acid Science 2009, 324, 1545-1548
14. 2O Clusters in Helium Nanodroplets J. Phys. Chem. Lett. 2010, 1, 2233-2238
15. Iftimie, R.; Thomas, V.; Plessis, S.; Marchand, P.; Ayotte, P. Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates J. Am. Chem. Soc. 2008, 130, 5901-5907
16. 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
17. 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
18. 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
19. Ouyang, B.; Howard, B. J. The Monohydrate and Dihydrate of Acetic Acid: a High-resolution Microwave Spectroscopic Study Phys. Chem. Chem. Phys. 2009, 11, 366-373
20. Ouyang, B.; Starkey, T. G.; Howard, B. J. High-Resolution Microwave Studies of Ring-Structured Complexes between Trifluoroacetic Acid and Water J. Phys. Chem. A 2007, 111, 6165-6175
21. Ito, F. Infrared Matrix-isolation Spectroscopy of Trifluoroaceticacid Hydrates Chem. Phys. 2011, 382, 52-57
22. 4 Complexes Comput. Theor. Chem. 2013, 1016, 48-53
23. Ito, F. Stable Isomers for Trifluoroacetic Acid (TFA) Pentahydrates Obtained from Density Functional Calculations Vib. Spectrosc. 2014, 71, 57-61
24. Hermida-Ramon, J. M.; Cabaleiro-Lago, E. M.; Rodriguez-Otero, J. Computational Study of the Dissociation of Oxalic Acid in Water Clusters Chem. Phys. 2004, 302, 53-60
25. 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
26. Su, P.; Li, H. Energy Decomposition Analysis of Covalent Bonds and Intermolecular Interactions J. Chem. Phys. 2009, 131, 014102-1-014102-15
27. 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
28. Schmidt, M. W. General Atomic and Molecular Electronic Structure System J. Comput. Chem. 1993, 14, 1347-1363
29. 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
30. Kagarise, R. E. Infrared Spectrum of Trifluroacetic Acid Vapor J. Chem. Phys. 1957, 27, 519-523
31. Lide, D. R. CRC Handbook of Chemistry and Physics; CRC Press Taylor and Francis: Boca Raton, FL, 2009.
32. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
33. 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
34. Mayer, I. Charge, Bond Order and Valence in the Ab Initio SCF Theory Chem. Phys. Lett. 1983, 97, 270-274