The ionization energy of CF3: When does entropy matter in gas-phase reactions?

Journal of the American Chemical Society

Volumn 121, Issue 33, 1999, Pages 7689-7695

  Irikura, Karl K ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FLUORINE DERIVATIVE; METHYL GROUP; RADICAL;

ARTICLE; ENERGY; ENTHALPY; ENTROPY; GAS; GEOMETRY; IONIZATION; THERMODYNAMICS; VIBRATION;

EID: 0033603899     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja991350s     Document Type: Article

References (60)

1. Henchman, M.; Meot-Ner (Mautner), M.; Lias, S. G.; Fernandez, M. T.; Jennings, K. R.; Mason, R. S.; Stone, J. A.; Squires, R. R.; Hierl, P. M.; Paulson, J. F.; Ahrens, A. F.; Viggiano, A. A. In Structure/Reactivity and Thermochemistry of Ions; Ausloos, P., Lias, S. G., Eds.; Reidel: Dordrecht, The Netherlands, 1987; pp 381-399.
2. Jarvis, G. K.; Boyle, K. J.; Mayhew, C. A.; Tuckett, R. P. J. Phys. Chem. A 1998, 102, 3219-3229.
3. Jarvis, G. K.; Tuckett, R. P. Chem. Phys. Lett. 1998, 295, 145-151.
4. Some of the cited studies do not characterize the uncertainty of their measurements. In such cases, the error bar is arbitrarily assumed to represent twice the combined Type B standard uncertainty (see NIST Technical Note 1297 for definitions), denoted here as 2σ for simplicity.
5. Tichy, M.; Javahery, G.; Twiddy, N. D.; Ferguson, E. E. Int. J. Mass Spectrom. Ion Processes 1987, 79, 231-235.
6. Hansel, A.; Scheiring, C.; Glantschnig, M.; Lindinger, W.; Ferguson, E. E. J. Chem. Phys. 1998, 109, 1748-1750.
7. Fisher, E. R.; Armentrout, P. B. Int. J. Mass Spectrom. Ion Processes 1990, 101, R1-R6.
8. Clay, J. T.; Walters, E. A.; Grover, J. R.; Willcox, M. V. J. Chem. Phys. 1994, 101, 2069-2080.
9. Noutary, C. J. J. Res. Natl. Bur. Stand. 1968, 72A, 479-485.
10. Asher, R. L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210-221.
11. Horn, M.; Oswald, M.; Oswald, R.; Botschwina, P. Ber. Bunsen-Ges. Phys. Chem. 1995, 99, 323-331.
12. Talrose, V. L.; Vinogradov, P. S.; Larin, I. K. In Gas-Phase Ion Chemistry; Bowers, M. T., Ed.; Academic: New York, 1979; Vol. 1, pp 305-347.
13. Tichy, M.; Javahery, G.; Twiddy, N. D. Int. J. Mass Spectrom. Ion Processes 1990, 97, 211-218.
14. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure: IV. Constants of Diatomic Molecules; van Nostrand Reinhold: New York, 1979.
15. Babcock, L. M.; Streit, G. E. J. Chem. Phys. 1981, 74, 5700-5706.
16. Sieck, L. W.; Ausloos, P. J. J. Chem. Phys. 1990, 93, 8374-8378.
17. Hunter, E. P. L.; Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413-656.
18. Cooks, R. G.; Wong, P. S. H. Acc. Chem, Res. 1998, 31, 379-386.
19. Chen, G. D.; Wong, P.; Cooks, R G. Anal. Chem. 1997, 69, 3641-3645.
20. Rodgers, M. T.; Armentrout, P. B. J. Chem. Phys. 1998, 109, 1787-1800.
21. NIST Chemistry WebBook; Mallard, W. G.; Linstrom, P. J., Eds.; NIST Standard Reference Database No. 69; National Institute of Standards and Technology: Gaithersburg, MD, 1998.
22. Bevington, P. R. Data Reduction and Error Analysis for the Physical Sciences; McGraw-Hill: New York, 1969.
23. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989.
24. Ruscic, B.; Michael, J. V.; Redfern, P. C.; Curtiss, L. A.; Raghavachari, K. J. Phys. Chem. A 1998, 102, 10889-10899.
25. Dyke, J. M.; Lewis, A. E.; Morris, A. J. Chem. Phys. 1984, 80, 1382-1386.
26. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764-7776.
27. Ricca, A. J. Phys. Chem. A 1999, 103, 1876-1879.
28. Zachariah, M. R.; Westmoreland, P. R.; Burgess, D. R., Jr.; Tsang, W.; Melius, C. F. J. Phys. Chem. 1996, 100, 8737-8747.
29. Adams, N. G.; Smith, D. In Techniques for the Study of Ion-molecule Reactions; Farrar, J. M., Saunders, W. H., Jr., Eds.; Wiley: New York, 1988; pp 165-220.
30. Irikura, K. K. J. Chem. Phys. 1995, 102, 5357-5367.
31. Ervin, K. M.; Armentrout, P. B. J. Chem. Phys. 1985, 83, 166-189.
32. Lo, G.; Setser, D. W. J. Chem. Phys. 1994, 100, 5432-5440.
33. Moore, C. E. Atomic Energy Levels; NSRDS-NBS 35, reprint of NBS Circular 467; U.S. Government Printing Office: Washington, DC, 1971.
34. Irikura, K. K. In Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics; Irikura, K. K., Frurip, D. J., Eds.; ACS Symposium Series 677; American Chemical Society: Washington, DC, 1998; pp 402-418.
35. Thermodynamic Properties of Individual Substances, 4th ed.; Gurvich, L. V., Veyts, I. V., Alcock, C. B., Eds.; Hemisphere: New York, 1989.
36. Armentrout, P. B., personal communication, 1999.
37. Abboud, J.-L. M.; Notario, R.; Ballesteros, E.; Herreros, M.; Mó, O.; Yáñez, M.; Elguero, J.; Boyer, G.; Claramunt, R. J. Am. Chem. Soc. 1994, 116, 2486-2492.
38. Abboud, J. L. M.; Castaño, O.; Herreros, M.; Leito, I.; Notario, R.; Sak, K. J. Org. Chem. 1998, 63, 8995-8997.
39. Abboud, J.-L. M.; Castaño, O.; Elguero, J.; Herreros, M.; Jagerovic, N.; Notario, R.; Sak, K. Int. J. Mass Spectrom. Ion Processes 1998, 175, 35-40.
40. Certain commercial materials and equipment are identified in this paper in order to specify procedures completely, In no case does such identification imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the material or equipment identified is necessarily the best available for the purpose.
41. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
42. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523-5527.
43. 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. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
44. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES II, an ab initio program system. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program of T. U. Helgaker, H. J. A. Jense, P. Jorgensen, and P. R. Taylor, and the PROPS property integral package of P. R. Taylor.
45. von Niessen, W.; Schirmer, J.; Cederbaum, L. S. Comput. Phys. Rep. 1984, 1, 57-125.
46. Zakrzewski, V. G.; Ortiz, J. V. J. Phys. Chem. 1996, 100, 13979-13984.
47. Marston, C. C.; Balint-Kurti, G. G. J. Chem. Phys. 1989, 91, 3571-3576.
48. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W, J.; Bartlett, R. J. Int. J. Quantum Chem. 1992, S26, 879-894.
49. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; 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; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc., Pittsburgh, PA, 1995.
50. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513.
51. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023.
52. Schaftenaar, G. MOLDEN; University of Nijmegen: Nijmegen, The Netherlands, 1998.
53. XMol; Network Computing Services, Inc.: Minneapolis, MN, 1993.
54. Lias, S. G.; Bartmess, J. E.; Liebman, J. F; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1.
55. Wales, N. P, L.; Buma, W. J.; de Lange, C. A.; Lefebvre-Brion, H.; Wang, K.; McKoy, V. J, Chem. Phys. 1996, 104, 4911-4919.
56. Pak, Y.; Woods, R. C. J. Chem. Phys. 1997, 106, 6424-6429.
57. O'Hare, P. A. G.; Susman, S.; Volin, K. J.; Rowland, S. C. J. Chem. Thermodyn. 1992, 24, 1009-1017.
58. Bauschlicher, C. W.; Ricca, A. J. Phys. Chem. A 1998, 102, 4722-4727.
59. Tonkyn, R. G.; Wiedmann, R. T.; White, M. G. J. Chem. Phys. 1992, 96, 3696-3701.
60. Wiedmann, R. T.; White, M. G. J. Chem. Phys. 1995, 102, 5141-5151.