Cation-ether complexes in the gas phase: Bond dissociation energies and equilibrium structures of Li+(1,2-dimethoxyethane)x, x = 1 and 2, and Li+(12-crown-4)

Journal of Physical Chemistry

Volumn 100, Issue 40, 1996, Pages 16116-16125

  Ray, Douglas ^a   Feller, David ^a   More, Michelle B ^b   Glendening, Eric D ^a,c   Armentrout, P B ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF UTAH   (United States)

^c INDIANA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; CROWN ETHERS; DISSOCIATION; THERMODYNAMIC PROPERTIES;

BOND DISSOCIATION ENERGY; CATION-ETHER COMPLEXES; EQUILIBRIUM STRUCTURES;

ORGANOMETALLICS;

EID: 0030567887     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961060n     Document Type: Article

References (76)

1. Hay, B. P.; Rustad, J. R. J. Am. Chem. Soc. 1994, 116, 6316.
2. Hay, B. P.; Rustad, J. R.; Hostetler, C. J. J. Am. Chem. Soc. 1993, 115, 11158.
3. See, for example: Dougherty, D. A. Science 1996, 271, 163.
4. See, for example: Horwitz, E. P.; Dietz, M. L.; Fisher, D. E. Solvent Extr. Ion Exch. 1991, 9, 1.
5. Moyer, B. A; Delmau, L. H.; Case, G. N.; Bajo, S.; Baes, C. F. Sep. Sci. Technol. 1995, 30, 1047.
6. See, for example: Grate, J. W.; Strebin, R.; Janata, J.; Egorov, O.; Ruzicka, J. Anal. Chem. 1996, 68, 333.
7. More, M. B.; Glendening, E. D.; Ray, D.; Feller, D.; Armentrout, P. B. J. Phys. Chem. 1996, 100, 1605.
8. Glendening, E. D.; Feller, D.; Thompson, M. A. J. Am. Chem. Soc. 1994, 116, 10657.
9. Feller, D.; Apra, E.; Nichols, J. A.; Bernholdt, D. E. J. Chem. Phys., to be published.
10. Zhang, H.; Chu, I.-H.; Leming, S.; Dearden, D. V. J. Am. Chem. Soc. 1991, 113, 7415.
11. Zhang, H.; Dearden, D. V. J. Am. Chem. Soc. 1992, 114, 2755.
12. Dearden, D. V.; Zhang, H.; Chu, I.-C.; Chen, Q. Pure Appl. Chem. 1993, 65, 423.
13. Chu, I.-H.; Zhang, H.; Dearden, D. V. J. Am. Chem. Soc. 1993, 115, 5736.
14. Chu, I.-H.; Dearden, D. V. J. Am. Chem. Soc. 1995, 117, 8197.
15. (a) Cooks, R. G.; Kruger, T. L. J. Am. Chem. Soc. 1977, 99, 1279.
16. (b) McLuckey, S. A.; Cameron, D.; Cooks, R. G. J. Am. Chem. Soc. 1981, 103, 1313.
17. (c) McLuckey, S. A.; Schoen, A. E.; Cooks, R. G. J. Am. Chem. Soc. 1982, 104, 848.
18. Liou, C.-C.; Brodbelt; J. J. Am. Soc. Mass Spectrom. 1992, 3, 543.
19. Maleknia, S.; Brodbelt, J. J. Am. Chem. Soc. 1992, 114, 4295.
20. Katritzky, A. R.; Malhotra, N.; Ramanathan, R.; Kemerait, R. C.; Zimmerman, J. A.; Eyler, J. R. Rapid Commun. Mass Spectrom. 1992, 6, 25.
21. Dill, J. D.; Pople, J. A. J. Chem. Phys. 1975, 62, 2921.
22. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
23. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
24. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
25. Glendening, E. D.; Feller, D. J. Phys. Chem. 1995, 99, 3060.
26. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
27. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D.J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian-92/DFT, Revision C; Gaussian, Inc.: Pittsburg, PA, 1992.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian-94, Revision C; Gaussian, Inc.: Pittsburg, PA, 1995.
29. GAMESS: Dupuis, M.; Spangler, D.; Wendoloski, J. J., University of California, 1980.
30. This version is due to the following: Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Jensen, J. H.; Koseki, S.; Gordon, M. S.; Nyguen, K. A.; Elbert, S. T. QCPE Bull. 1990, 10, 52.
31. 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.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
32. Glendening, E. D.; Streitwieser, A. J. Chem. Phys. 1994, 100, 2900.
33. Glendening, E. D., in preparation,
34. and NBO 4.0: Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F., Theoretical Chemistry Institute, Madison, WI, 1994.
35. Ervin, K. M.; Armentrout, P. B. J. Chem. Phys. 1985, 83, 166.
36. Shultz, R. H.; Armentrout, P. B. Int. J. Mass Spectrom. Ion Processes 1991, 107, 29.
37. Aristov, N.; Armentrout, P. B. J. Phys. Chem. 1986, 90, 5135.
38. Hales, D. A.; Armentrout, P. B. J. Cluster Sci. 1990, 1, 127.
39. Dalleska, N. F.; Honma, K., Sunderlin, L. S.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 3519.
40. Chantry, P. J. J. Chem. Phys. 1971, 55, 2746.
41. Schultz, R. H.; Armentrout, P. B. J. Phys. Chem., 1992, 96, 1046.
42. Shultz, R. H.; Crellin, K. C.; Armentrout, P. B. J. Am. Chem. Soc. 1991, 113, 8590.
43. Khan, F. A.; Clemmer, D. C.; Schultz, R. H.; Armentrout, P. B. J. Phys. Chem. 1993, 97, 7978.
44. The complete optimized geometries and total calculated energies are available as supporting information.
45. Jaffe, R. L.; Smith, G. D.; Yoon, D. Y. J. Phys. Chem. 1993, 97, 12745.
46. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
47. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
48. See, for example: Feller, D. J. Chem. Phys. 1992, 96, 6104.
49. Feyereisen, M. W.; Feller, D.; Dixon, D. A. J. Phys. Chem., to be published.
50. Groth, P. Acta Chem. Scand. Ser. A. 1981, 35, 463.
51. Dalleska, N. F.; Tjelta, B. L.; Armentrout, P. B. J. Phys. Chem. 1994, 98, 4191.
52. Chevnavich, W. J.; Bowers, M. T. J. Phys. Chem. 1979, 83, 900.
53. Armentrout, P. B. In Advances in Gas Phase Ion Chemistry; Adams, N. G., Babcock, L. M., Eds.; JAI: Greenwich, 1992; Vol. 1, pp 83-119.
54. See, for example: Sunderlin, L. S.; Armentrout, P. B. Int. J. Mass Spectrom. Ion Processes 1989, 94, 149.
55. Dalleska, N. F.; Honma, K.; Armentrout, P. B. J. Am. Chem. Soc. 1993, 115, 12125.
56. Beyer, T. S.; Swinehart, D. F. Commun. ACM 1973, 16, 379.
57. Stein, S. E.; Rabinovitch, B. S. J. Chem. Phys. 1973, 58, 2438.
58. Stein, S. E.; Rabinovitch, B. S. Chem. Phys. Lett. 1977, 49, 183.
59. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific Publications: Oxford, 1990.
60. Khan, F. A.; Clemmer, D. E.; Schultz, R. H.; Armentrout, P. B. J. Chem. Phys. 1993, 97, 7978.
61. In this treatment, the external rotations of the energized molecule are treated as adiabatic although centrifugal effects are treated as discussed in ref 51 and by Waase, E. V.; Rabinovitch, B. S. Chem. Rev. 1970, 70, 377.
62. Boo, B. H.; Armentrout, P. B. J. Am. Chem. Soc. 1987, 109, 3459.
63. Ervin, K. M.; Armentrout, P. B. J. Chem. Phys. 1987, 86, 2659.
64. Elkind, J. L.; Armentrout, P. B. J. Phys. Chem. 1984, 88, 5454.
65. Armentrout, P. B. In Structure/Reactivity and Thermochemistry of Ions; Ausloos, P., Lias, S. G., Eds.; Reidel: Dordrecht, 1987; pp 97-164.
66. Armentrout, P. B.; Simons, J. J. Am Chem. Soc. 1992, 114, 8627.
67. Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. J. Phys. Chem. Ref. Data 1985, 14, Suppl. No. 1.
68. Meyer, F.; Khan, F. A.; Armentrout, P. B. J. Am. Chem. Soc. 1995, 117, 9740.
69. Hase, W. L.; Richou, M.; Mondro, S. L. J. Phys. Chem. 1989, 93, 539.
70. Robinson, P. J.; Holbrook, K. A. Unimolecular Reactions; Wiley-Interscience: New York, 1972.
71. Lian, L.; Su, C.-X.; Armentrout, P. B. J. Chem. Phys. 1992, 6, 4072.
72. Lian, L.; Su, C.-X.; Armentrout, P. B. J. Chem. Phys. 1992, 6, 4084.
73. More, M. B.; Ray, D.; Armentrout, P. B., to be published.
74. Cabbiness, D. K.; Margerum, D. W. J. Am. Chem. Soc. 1969, 91, 6540.
75. Hinz, F. P.; Margerum, D. W. J. Am. Chem. Soc. 1974, 96, 4993.
76. Hinz, F. P.; Margerum, D. W. Inorg. Chem. 1974, 13, 2941.