Alkali Metal Cation Interactions with 15-Crown-5 in the Gas Phase: Revisited

Journal of Physical Chemistry A

Volumn 118, Issue 37, 2014, Pages 8088-8097

  Armentrout, P B ^a   Austin, C A ^b   Rodgers, M T ^b  

^a UNIVERSITY OF UTAH   (United States)

^b WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CROWN ETHERS; DECAY (ORGANIC); DISSOCIATION; ELECTROSPRAY IONIZATION; ION BEAMS; IONIZATION OF GASES; ISOMERIZATION; POSITIVE IONS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

ALKALI METAL CATIONS; ANALYSIS TECHNIQUES; BOND DISSOCIATION ENERGIES; COLLISION INDUCED DISSOCIATION; EXPERIMENTAL UNCERTAINTY; ION-NEUTRAL COLLISIONS; QUANTUM CHEMICAL CALCULATIONS; SELF-CONSISTENT INTERPRETATION;

IONS;

EID: 84904120725     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4116172     Document Type: Article

References (83)

1. Buckingham, A. D., Roberts, S. M., Eds. Principles of Molecular Recognition; Blackie Academic and Professional: Glasgow, 1993.
2. Izatt, R. M.; Rytting, J. H.; Nelson, D. P.; Haymore, B. L.; Christensen, J. J. Binding of Alkali Metal Ions by Cyclic Polyethers: Significance in Ion Transport Process Science 1969, 164, 443-444
3. Izatt, R. M.; Bradshaw, J. S.; Nielsen, S. A.; Lamb, J. D.; Christensen, J. J.; Sen, D. Thermodynamic and Kinetic Data for Cation-Macrocycle Interaction Chem. Rev. 1985, 85, 271-339
4. Brodbelt, J. S. Probing Molecular Recognition by Mass Spectrometry Int. J. Mass Spectrom. 2000, 200, 57-69
5. Schalley, C. A. Supramolecular Chemistry Goes Gas Phase: The Mass Spectrometric Examination of Noncovalent Interactions in Host-guest Chemistry and Molecular Recognition Int. J. Mass Spectrom. 2000, 194, 11-39
6. Pedersen, C. J. Cyclic Polyethers and Their Complexes with Metal Salts J. Am. Chem. Soc. 1967, 89, 2495-2496
7. Pedersen, C. J. The Discovery of Crown Ethers (Noble Lecture) Angew. Chem., Int. Ed. Engl. 1988, 27, 1021-1027
8. Kozak, R. W.; Waldmann, T. A.; Atcher, R. W.; Gansow, O. A. Radionuclide-Conjugated Monoclonal Antibodies: A Synthesis of Immunology, Inorganic Chemistry and Nuclear Science Trends Biotechnol. 1985, 4, 259-264
9. Lehn, J.-M. Supramolecular Chemistry-Scope and Perspectives. Molecules, Supermolecules, and Molecular Devices Angew. Chem., Int. Ed. Engl. 1988, 27, 89-112
10. 90Sr by Sequential Injection Analysis Anal. Chem. 1996, 68, 333-340
11. Horwitz, E. P.; Dietz, M. L.; Fisher, D. E. SREX: A New Process for the Extraction and Recovery of Strontium from Acidic Nuclear Waste Streams Solvent Extr. Ion Exch. 1991, 9, 1-25
12. Chiarizia, R.; Horwitz, E. P.; Dietz, M. L. Acid Dependency of the Extraction of Selected Metal Ions by a Strontium Selective Extraction Chromatographic Resin: Calculated vs. Experimental Curves Solvent Extr. Ion Exch. 1992, 10, 337-361
13. Moyer, B. A.; Delmau, L. H.; Case, G. N.; Bajo, S.; Baes, C. F. Comprehensive Equilibrium Analysis of the Complexation of Cu(II) by Tetrathia-14-Crown-4 in a Synergistic Extraction System Employing Didodecylnaphthalene Sulfonic Acid Sep. Sci. Technol. 1995, 30, 1047-1069
14. Lindoy, L. F. The Chemistry Macrocyclic Ligand Complexes, University Press; University Press: Cambridge, U.K., 1989.
15. +[12-crown-4] J. Phys. Chem. 1996, 100, 16116-16125
16. +(12-crown-4) J. Phys. Chem. A 1997, 101, 831-839
17. +(12-crown-4) J. Phys. Chem. A 1997, 101, 4254-4262
18. +(12-crown-4) Where M = Rb and Cs J. Phys. Chem. A 1997, 101, 7007-7017
19. +-Crown Ether Complexes J. Am. Chem. Soc. 1999, 121, 417-423
20. x, x = 1-4 J. Phys. Chem. 1996, 100, 1605-1614
21. Hill, S. E.; Feller, D.; Glendening, E. D. Theoretical Study of Cation/Ether Complexes: Alkali Metal Cations with 1,2-Dimethoxyethane and 12-Crown-4 J. Phys. Chem. A 1998, 102, 3813-3819
22. Armentrout, P. B. Cation-Ether Complexes in the Gas Phase: Thermodynamic Insight into Molecular Recognition Int. J. Mass Spectrom. 1999, 193, 227-240
23. Armentrout, P. B.; Austin, C. A.; Rodgers, M. T. Alkali Metal Cation Interactions with 12-Crown-4 in the Gas Phase: Revisited Int. J. Mass Spectrom. 2012, 330-332, 16-26
24. Rodgers, M. T. Substituent Effects in the Binding of Alkali Metal Ions to Pyridines Studied by Threshold Collision-Induced Dissociation and Ab Initio Theory: The Methylpyridines J. Phys. Chem. A 2001, 105, 2374-2383
25. Moision, R. M.; Armentrout, P. B. An Electrospray Source for Thermochemical Investigation with the Guided Ion Beam Mass Spectrometer J. Am. Soc. Mass Spectrom. 2007, 18, 1124-1134
26. Shaffer, S. A.; Prior, D. C.; Anderson, G. A.; Udseth, H. R.; Smith, R. D. An Ion Funnel Interface for Improved Ion Focusing and Sensitivity Using Electrospray Ionization Mass Spectrometry Anal. Chem. 1998, 70, 4111-4119
27. Shaffer, S. A.; Tolmachev, A.; Prior, D. C.; Anderson, G. A.; Udseth, H. R.; Smith, R. D. Characterization of an Improved Electrodynamic Ion Funnel Interface for Electrospray Ionization Mass Spectrometry Anal. Chem. 1999, 71, 2957-2964
28. Ye, S. J.; Armentrout, P. B. Absolute Thermodynamic Measurements of Alkali Metal Cation Interactions with a Simple Dipeptide and Tripeptide J. Phys. Chem. A 2008, 112, 3587-3596
29. Heaton, A. L.; Moision, R. M.; Armentrout, P. B. Experimental and Theoretical Studies of Sodium Cation Interactions with the Acidic Amino Acids and Their Amide Derivatives J. Phys. Chem. A 2008, 112, 3319-3327
30. x Complexes (x = 5-9) Int. J. Mass Spectrom. 2007, 265, 308-325
31. Chen, Y.; Rodgers, M. T. Structural and Energetic Effects in the Molecular Recognition of Protonated Peptidomimetic Bases by 18-Crown-6 J. Am. Chem. Soc. 2012, 134, 2313-2324
32. Chen, Y.; Rodgers, M. T. Structural and Energetic Effects in the Molecular Recognition of Amino Acids by 18-Crown-6 J. Am. Chem. Soc. 2012, 134, 5863-5875
33. Gerlich, D. Inhomogeneous rf Fields: A Versatile Tool for the Study of Processes with Slow Ions Adv. Chem. Phys. 1992, 82, 1-176
34. Aristov, N.; Armentrout, P. B. Collision-Induced Dissociation of Vanadium Monoxide Ion J. Phys. Chem. 1986, 90, 5135-5140
35. x (x = 1-4) for M = Ti-Cu Determined by Collision-Induced Dissociation J. Am. Chem. Soc. 1994, 116, 3519-3528
36. + (n = 2-11): Bond Energies and Dissociation Pathways Int. J. Mass Spectrom. Ion Processes 1990, 102, 269-301
37. Daly, N. R. Scintillation Type Mass Spectrometer Ion Detector Rev. Sci. Instrum. 1960, 31, 264-267
38. 2, HD) from Thermal to 30 eV c.m J. Chem. Phys. 1985, 83, 166-189
39. + (n = 2-10) with Xe: Ionic and Neutral Iron Cluster Binding Energies J. Chem. Phys. 1989, 90, 5466-5485
40. +, x = 1-6 J. Phys. Chem. 1993, 97, 7978-7987
41. Rodgers, M. T.; Ervin, K. M.; Armentrout, P. B. Statistical Modeling of Collision-Induced Dissociation Thresholds J. Chem. Phys. 1997, 106, 4499-4508
42. Rodgers, M. T.; Armentrout, P. B. Statistical Modeling of Competitive Threshold Collision-Induced Dissociation J. Chem. Phys. 1998, 109, 1787-1800
43. Armentrout, P. B.; Ervin, K. M.; Rodgers, M. T. Statistical Rate Theory and Kinetic Energy-Resolved Ion Chemistry-Theory and Applications J. Phys. Chem. A 2008, 112, 10071-10085
44. Muntean, F.; Armentrout, P. B. Guided Ion Beam Study of Collision-Induced Dissociation Dynamics: Integral and Differental Cross Sections J. Chem. Phys. 2001, 115, 1213-1228
45. Beyer, T. S.; Swinehart, D. F. Number of Multiply-Restricted Partitions Commun. ACM 1973, 16, 379
46. Stein, S. E.; Rabinovitch, B. S. Accurate Evaluation of Internal Energy Level Sums and Densities Including Anharmonic Oscillators and Hindered Rotors J. Chem. Phys. 1973, 58, 2438-2445
47. Stein, S. E.; Rabinovich, B. S. On the Use of Exact State Counting Methods in RRKM Rate Calculations Chem. Phys. Lett. 1977, 49, 183-188
48. Robinson, P. J.; Holbrook, K. A. Unimolecular Reactions; Wiley Interscience: New York, 1972.
49. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific: London, 1990.
50. Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular Reactions, 2nd ed.; Wiley: New York, 1996.
51. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. Current Status of Transition-State Theory J. Phys. Chem. 1996, 100, 12771-12800
52. Moision, R. M.; Armentrout, P. B. An Experimental and Theoretical Dissection of Sodium Cation/Glycine Interactions J. Phys. Chem. A 2002, 106, 10350-10362
53. Moision, R. M.; Armentrout, P. B. An Experimental and Theoretical Dissection of Potassium Cation/Glycine Interactions Phys. Chem. Chem. Phys. 2004, 6, 2588-2599
54. + (x = 1, 2) for M = Ti to Cu J. Am. Chem. Soc. 1995, 117, 9740-9748
55. 2 Bond Energy J. Phys. Chem. A 1997, 101, 1238-1249
56. +-Dimethoxyethane Complexes J. Am. Soc. Mass Spectrom. 2001, 12, 480-489
57. Ye, S. J.; Moision, R. M.; Armentrout, P. B. Sequential Bond Energies of Water to Sodium Proline Cation Int. J. Mass Spectrom. 2006, 253, 288-304
58. Waage, E. V.; Rabinovitch, B. S. Centrifugal Effects in Reaction Rate Theory Chem. Rev. 1970, 70, 377-387
59. Armentrout, P. B.; Simons, J. Understanding Heterolytic Bond Cleavage J. Am. Chem. Soc. 1992, 114, 8627-8633
60. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian 09, Revision A.02; Gaussian Inc.; Pittsburgh, PA, 2009.
61. Becke, A. D. Density-functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
62. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
63. McLean, A. D.; Chandler, G. S. Contracted Gaussian basis sets for Molecular Calculations. I. Second Row Atoms, Z=11-18 J. Chem. Phys. 1980, 72, 5639-5648
64. Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for K to Au Including the Outermost Core Orbitals J. Chem. Phys. 1985, 82, 299-310
65. Glendening, E. D.; Feller, D.; Thompson, M. A. An Ab Initio Investigation of the Structure and Alkali Metal Cation Selectivity of 18-Crown-6 J. Am. Chem. Soc. 1994, 116, 10657-10669
66. + to Gly, Ser, Thr, and Pro J. Phys. Chem. B 2010, 114, 4107-4114
67. + to Gly, Pro, Ser, Thr, and Cys J. Phys. Chem. A 2012, 116, 3989-3999
68. Weigend, F.; Ahlrichs, R. Def2-SVP Basis Sets Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
69. Leininger, T.; Nicklass, A.; Kuechle, W.; Stoll, H.; Dolg, M.; Bergner, A. The Accuracy of the Pseudopotential Approximation: Non-Frozen-Core Effects for Spectroscopic Constants of Alkali Fluorides XF (X = K, Rb, Cs) Chem. Phys. Lett. 1996, 255, 274-280
70. Feller, D. The Role of Databases in Support of Computational Chemistry Calculations J. Comput. Chem. 1996, 17, 1571-1586
71. Schuchardt, K. L.; Didier, B. T.; Elsethagen, T.; Sun, L.; Gurumoorthi, V.; Chase, J.; Li, J.; Windus, T. L. Basis Set Exchange: A Community Database for Computational Sciences J. Chem. Inf. Model. 2007, 47, 1045-1052
72. Boys, S. F.; Bernardi, R. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
73. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. State of the Art in Counterpoise Theory Chem. Rev. 1994, 94, 1873-1885
74. Lifshitz, C. Recent Developments in Applications of RRKM-QET Adv. Mass Spectrom. 1989, 11, 713-729
75. Hill, S. E.; Feller, D. Theoretical Study of Cation/ether Complexes: 15-Crown-5 and Its Alkali Metal Complexes Int. J. Mass Spectrom. 2000, 201, 41-58
76. Smith, S. M.; Markevitch, A. N.; Romanor, D. A.; Li, X.; Levis, R. J.; Schlegel, H. B. Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations J. Phys. Chem. A 2000, 108, 11063-11072
77. Paulsen, M. D.; Hay, B. P. Conformational Analysis of Crown Ethers. Part 3. Alkali and Alkaline Earth Cation Complexes of 15-Crown-5 J. Mol. Struct.: THEOCHEM 1998, 429, 49-59
78. Allen, F. H.; Kennard, O. 3D Search and Research Using the Cambridge Structural Database J. Mol. Graphics 1993, 8 (1) 31-37
79. Wilson, R. G.; Brewer, G. R. Ion Beams with Applications to Ion Implantation; Wiley: New York, 1973.
80. Ye, S. J.; Armentrout, P. B. An Experimental and Theoretical Investigation of the Decomposition of Lithiated Hydroxyl Side Chain Amino Acids J. Phys. Chem. B 2008, 112, 10303-10313
81. Heaton, A. L.; Ye, S. J.; Armentrout, P. B. Experimental and Theoretical Studies of Sodium Cation Complexes of the Deamidation and Dehydration Products of Asparagine, Glutamine, Aspartic Acid, and Glutamic Acid J. Phys. Chem. A 2008, 112, 3328-3338
82. Steill, J. D.; Oomens, J. Gas-Phase Deprotonation of p-Hydroxybenzoic Acid Investigated by IR Spectroscopy: Solution-Phase Structure Is Retained upon ESI J. Am. Chem. Soc. 2009, 131, 13570-13571
83. Armentrout, P. B.; Ye, S. J.; Gabriel, A.; Moision, R. M. Energetics and Mechanism for the Deamination of Lithiated Cysteine J. Phys. Chem. B 2010, 114, 3938-3949