Microhydration of contact ion pairs in M2+OH-(H2O)n=1-5 (M = Mg, Ca) clusters: Spectral manifestations of a mobile proton defect in the first hydration shell

Journal of Physical Chemistry A

Volumn 118, Issue 35, 2014, Pages 7590-7597

  Johnson, Christopher J ^a   Dzugan, Laura C ^b   Wolk, Arron B ^a   Leavitt, Christopher M ^a   Fournier, Joseph A ^a   McCoy, Anne B ^b   Johnson, Mark A ^a  

^a YALE UNIVERSITY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDRATION; HYDROGEN BONDS; IONS; RED SHIFT; WAVE FUNCTIONS;

FIRST HYDRATION SHELL; LOW-FREQUENCY MODES; OH STRETCHING FREQUENCIES; STRETCHING FREQUENCY; THEORETICAL MODELING; THERMAL FLUCTUATIONS; VIBRATIONAL PREDISSOCIATION; VIBRATIONAL WAVE FUNCTIONS;

MOLECULES;

EID: 84920086239     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp504139j     Document Type: Article

References (41)

1. Robertson, W. H.; Johnson, M. A. Molecular Aspects of Halide Hydration: The Cluster Approach. Annu. Rev. Phys. Chem. 2003, 54, 173-213.
2. Tielrooij, K. J.; Garcia-Araez, N.; Bonn, M.; Bakker, H. J. Cooperativity in Ion Hydration. Science 2010, 328, 1006-1009.
3. N. J. Phys. Chem. 1970, 74, 1466.
4. Donald, W. A.; Leib, R. D.; O'Brien, J. T.; Holm, A. I. S.; Williams, E. R. Nanocalorimetry in Mass Spectrometry: A Route to Understanding Ion and Electron Solvation. Proc. Natl. Acad. Sci. U. S. A. 2008, 105, 18102-18107.
5. Bondybey, V. E.; Beyer, M. K. How Many Molecules Make a Solution? Int. Rev. Phys. Chem. 2002, 21, 277-306.
6. +. J. Am. Chem. Soc. 1999, 121, 1565-1573.
7. n, n = 5-7, M = Mg, Ca, Sr, and Ba. J. Am. Chem. Soc. 1999, 121, 8898-8906.
8. 2. J. Phys. Chem. A 2011, 115, 10174-10180.
9. 4 Below 1 K: The Smallest Droplet of Acid. Science 2009, 324, 1545-1548.
10. Hurley, S. M.; Dermota, T. E.; Hydutsky, D. P.; Castleman, A. W. Dynamics of Hydrogen Bromide Dissolution in the Ground and Excited States. Science 2002, 298, 202-204.
11. 2O Clusters in Helium Nanodroplets. J. Phys. Chem. Lett. 2010, 1, 2233-2238.
12. Al-Halabi, A.; Bianco, R.; Hynes, J. T. Acid Dissociation of HBr on a Model Ice Surface. J. Phys. Chem. A 2002, 106, 7639-7645.
13. Ando, K.; Hynes, J. T. Acid-Base Proton Transfer and Ion Pair Formation in Solution. Adv. Chem. Phys. 1999, 110, 381-430.
14. Devlin, J. P.; Uras, N.; Sadlej, J.; Buch, V. Discrete Stages in the Solvation and Ionization of Hydrogen Chloride Adsorbed on Ice Particles. Nature 2002, 417, 269-271.
15. (1-16). J. Phys. Chem. Lett. 2011, 2, 2135-2140.
16. Yacovitch, T. I.; Heine, N.; Brieger, C.; Wende, T.; Hock, C.; Neumark, D. M.; Asmis, K. R. Vibrational Spectroscopy of Bisulfate/Sulfuric Acid/Water Clusters: Structure, Stability, and Infrared Multiple-Photon Dissociation Intensities. J. Phys. Chem. A 2013, 117, 7081-7090.
17. + Clusters. J. Phys. Chem. A 2014, 118, 2063-2071.
18. x Complexes (x=2-10). ChemPhysChem 2013, 14, 681-697.
19. x Complexes (x = 2-8). J. Phys. Chem. A 2012, 116, 3802-3815.
20. 2+ clusters. J. Chem. Phys. 2000, 112, 6173-6177.
21. Beyer, M. K. Hydrated Metal Ions in the Gas Phase. Mass Spectrom. Rev. 2007, 26, 517-541.
22. Watanabe, H.; Iwata, S.; Hashimoto, K.; Misaizu, F.; Fuke, K. Molecular-Orbital Studies of the Structures and Reactions of Singly Charged Magnesium-Ion with Water Clusters, Mg+(H2O)n. J. Am. Chem. Soc. 1995, 117, 755-763.
23. n. J. Phys. Chem. A 1997, 101, 487-496.
24. n clusters. J. Chem. Phys. 1994, 100, 3540-3544.
25. Berg, C.; Beyer, M.; Achatz, U.; Joos, S.; Niedner-Schatteburg, G.; Bondybey, V. E. Stability and Reactivity of Hydrated Magnesium Cations. Chem. Phys. 1998, 239, 379-392.
26. n Clusters. Science 2003, 299, 1367.
27. -1 Region. J. Phys. Chem. A 2006, 110, 4943-4952.
28. 2+ Complexes. J. Phys. Chem. A 2005, 109, 1487-1490.
29. 2- Tagged Mono- and Dicarboxylate Anions of Dodecanedioic Acid. Int. J. Mass Spectrom. 2011, 300, 91-98.
30. Wolk, A. B.; Leavitt, C. M.; Garand, E.; Johnson, M. A. Cryogenic Ion Chemistry and Spectroscopy. Acc. Chem. Res. 2013, 47, 202-210.
31. 2-tagged, Mass-Selected Ions. J. Am. Chem. Soc. 2011, 133, 6440-6448.
32. Johnson, M. A., Vibrational Predissociation Ion Spectroscopy. In Encyclopedia of Mass Spectrometry; Armentrout, P. B., Ed.; Elsevier: San Diego, CA, USA, 2003; Vol. 1.
33. Frisch, M. J.; et al. Gaussian 09, Revision D.01; Gaussian: Wallingford, CT, USA, 2009.
34. Andrews, L.; Wang, X. F. Infrared Spectra of the Group 2 Metal Dihydroxide Molecules. Inorg. Chem. 2005, 44, 11-13.
35. 2 Dihydroxide Molecules. J. Phys. Chem. A 2005, 109, 2782-2792.
36. 2 in the O-H (O-D) Stretching Region: Fundamentals and Combination Bands. J. Phys. Chem. A 2009, 113, 4849-4854.
37. Tschumper, G. S.; Leininger, M. L.; Hoffman, B. C.; Valeev, E. F.; Schaefer, H. F.; Quack, M. Anchoring the Water Dimer Potential Energy Surface with Explicitly Correlated Computations and Focal Point Analyses. J. Chem. Phys. 2002, 116, 690-701.
38. Lane, J. R. CCSDTQ Optimized Geometry of Water Dimer. J. Chem. Theory Comput. 2012, 9, 316-323.
39. Robertson, W. H.; Price, E. A.; Weber, J. M.; Shin, J.-W.; Weddle, G. H.; Johnson, M. A. Infrared Signatures of a Water Molecule Attached to Triatomic Domains of Molecular Anions: Evolution of the H-Bonding Configuration with Domain Length. J. Phys. Chem. A 2003, 107, 6527-6532.
40. 2O. J. Chem. Phys. 2008, 129, 094303.
41. Heine, N.; Kratz, E. G.; Bergmann, R.; Schofield, D.; Asmis, K. R.; Jordan, K. D.; McCoy, A. B. Vibrational Spectroscopy of the Water-Nitrate Complex in the OH Stretching Region. J. Phys. Chem. A 2014, in press.