Disproportionation of bromous acid HOBrO by direct o-transfer and via anhydrides O(BrO) 2 and BrO-BrO 2. An Ab initio study of the mechanism of a key step of the Belousov-Zhabotinsky oscillating reaction

Journal of Physical Chemistry A

Volumn 116, Issue 32, 2012, Pages 8352-8365

  Glaser, Rainer ^a   Jost, Mary ^a  

^a UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ACID ANHYDRIDE; BELOUSOV-ZHABOTINSKY REACTIONS; COUPLED REACTION; DISPROPORTIONATION REACTIONS; DISPROPORTIONATIONS; EXPERIMENTAL MEASUREMENTS; FACILE ACCESS; FREE ENTHALPY; GASPHASE; IRREVERSIBLE REACTIONS; MIXED AGGREGATES; OSCILLATING REACTIONS; RADICAL PAIR; RATE-LIMITING STEPS; REACTION ENERGY; TRANSITION STATE; TRANSITION STATE STRUCTURE;

AGGREGATES; DISSOCIATION; HYDROLYSIS; ISOMERIZATION; ISOMERS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SURFACE ANALYSIS; THERMOCHEMISTRY;

REACTION KINETICS;

EID: 84865118752     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp301329g     Document Type: Article

References (92)

1. Belousov, B. P. In Collections of Abstracts on Radiation Medicine; Medgiz: Moscow, 1958; p 145.
2. Zhabotinsky, A. M.; Zaikin, A. N. Nature 1970, 225, 535-537
3. Zhabotinskii, A. M. The early period of systematic studies of oscillations and waves in chemical systems. In Oscillations Traveling Waves Chem. Syst.; Field, R. J.,; Burger, M., Eds.; 1985; pp 1-6.
4. Belousov, B. P. A periodic reaction and its mechanism. In Oscillations Traveling Waves Chem. Syst.; Field, R. J.; Burger, M., Eds.; 1985; pp 605-660.
5. Epstein, I. R.; Kustin, K.; De Kepper, P.; Orban, M. Sci. Am. 1983, 248, 112-118, 120, 122-123, 146.
6. Sobel, S. G.; Hastings, H. M.; Field, R. J. J. Phys. Chem. A 2006, 110, 5-7
7. Keusch, P. Organic Chemistry Demonstration Experiments on Video Chemistry Visualized. University Regensburg, Germany. Online: http://www.demochem.de/D- Video-e.htm [accessed January 1, 2011, ].
8. Delgado, J.; Zhang, Ye; Xu, B.; Epstein, I. R. J. Phys. Chem. A 2011, 115, 2208-2215
9. Toth, R.; Taylor, A. F. Prog. React. Kinet. Mech. 2006, 31, 59-115
10. Li, H. Ind. J. Chem. A 1997, 36, 823-828
11. Lin, H.-P.; Jwo, J.-J. J. Phys. Chem. 1995, 99, 6897-6902
12. Doona, C. J.; Kustin, K.; Orban, M.; Epstein, I. R. J. Am. Chem. Soc. 1991, 113, 7484-7489
13. Epstein, I. R.; Pojman, J. A., Eds.; Oxford University Press: New York, NY, 1998.
14. Gray, P.; Scott, S. K. Chemical Oscillations and Instabilities: Non-Linear Chemical Kinetics; Oxford University Press: New York, NY, 1994.
15. Chaos in Chemistry and Biochemistry; Field, R. J.; Gyorgyi, L., Eds.; World Scientific Pub. Co.: Hackensack, NJ, 1993.
16. Muntean, N.; Szabo, G.; Wittmann, M.; Lawson, T.; Fulop, J.; Noszticzius, Z.; Onel, L. J. Phys. Chem. A 2009, 113, 9102-9108
17. Onel, L.; Wittmann, M.; Pelle, K.; Noszticzius, Z.; Sciascia, L. J. Phys. Chem. A 2007, 111, 7805-7812
18. Kurin-Csoergei, K.; Epstein, I. R.; Orban, M. Nature 2005, 433, 139-142
19. Brandl, H. Prax. Naturwiss., Chem. Sch. 2008, 57, 29-31
20. Kolokolnikov, T.; Tlidi, M. Phys. Rev. Lett. 2007, 98, 188303/1-188303/4
21. Yoshida, R. Adv. Mater. 2010, 22, 3463-3483
22. Hara, Y.; Maeda, S.; Hashimoto, S.; Yoshida, R. Intl. J. Mol. Sci. 2010, 11, 704-718
23. Yashin, V. V.; Kuksenok, O.; Balazs, A. C. Prog. Polym. Sci. 2010, 35, 155-173
24. Field, R. J.; Körös, E.; Noyes, R. M. J. Am. Chem. Soc. 1972, 94, 8649-8664
25. Noyes, R. M.; Field, R. J.; Körös, E. J. Am. Chem. Soc. 1972, 94, 1394-1395
26. Tyson, J. J. Ann. N.Y. Acad. Sci. 1979, 316, 279-295
27. Tyson, J. J. J. Phys. Chem. 1982, 86, 3006-3012
28. Johnson, B. R.; Scott, S. K.; Thompson, B. W. CHAOS 1997, 7, 350-358
29. Györgyi, L.; Field, R. J. Nature 1992, 355, 808-810
30. Györgyi, L.; Field, R. J. J. Phys. Chem. 1991, 95, 6594-6602
31. Hegedus, L.; Wittmann, M.; Noszticzius, Z.; Yan, S.; Sirimungkala, A.; Försterling, H.-D.; Field, R. J. Faraday Discuss. 2001, 129, 21-38
32. Försterling, H. D.; Lamberz, H. J.; Schreiber, H. Z. Naturforsch., A: Phys., Phys. Chem., Kosmophys. 1983, 38A, 483-486
33. Sullivan, J. C.; Thompson, R. C. Inorg. Chem. 1979, 18, 2375-2379
34. Noszticzius, Z.; Noszticzius, E.; Schelly, Z. A. J. Phys. Chem. 1983, 87, 510-524
35. Ariese, F.; Nagy-Ungvarai, Z. J. Phys. Chem. 1986, 90, 1-4
36. Field, R. J.; Försterling, H.-D. J. Phys. Chem. 1986, 90, 5400-5407
37. Försterling, H.-D.; Varga, M. J. Phys. Chem. 1993, 97, 7932-7938
38. Faria, R. d. B.; Epstein, I. R.; Kustin, K. J. Phys. Chem. 1994, 98, 1363-1367
39. Agreda, B. J. A.; Field, R. J. J. Phys. Chem. 2006, 110, 7867-7873
40. Cramer, C. J. Essentials of Computational Chemistry; Wiley: New York, NY, 2004.
41. Pople, J. A. Rev. Modern Phys. 1999, 71, 1267-1274
42. Wilson, S. Handb. Mol. Phys. Quantum Chem. 2003, 2, 314-373
43. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654
44. Curtiss, L. A.; Binning, R. C., Jr. Intl. J. Quantum Chem. 1991, 40, 781-787
45. 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. Gaussian 09, Rev. A.1; Gaussian, Inc.: Wallingford, CT, 2009.
46. Dennington, R.; Keith, T.; Millam, J. GaussView 5.0.8; Semichem Inc.: Shawnee Mission, KS, 2009.
47. Wahlin, P.; Schimmelpfennig, B.; Wahlgren, U.; Grenthe, I.; Vallet, V. Theor. Chem. Acc. 2009, 124, 377-384
48. Kongsted, J.; Mennucci, B. J. Phys. Chem. A 2007, 111, 9890-9900
49. st ed.; Maroulis, G., Ed.; Imperial College Press: London, 2006; pp 283-325.
50. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mater. 2010, 24, 317-333
51. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378-6396
52. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 4538-4543
53. Halim, M. A.; Shaw, D. M.; Poirier, R. A. THEOCHEM 2010, 960, 63-72
54. Saielli, G. J. Phys. Chem. A 2010, 114, 7261-7265
55. Cancès, E.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032-3041
56. st ed.; Matta, C. F., Ed.; Wiley-VCH: Weinheim, Germany, 2010; pp 131-170.
57. st ed.; Mennucci, B.; Cammi, R., Eds.; John Wiley & Sons Ltd.: West Sussex, 2007; pp 1-28.
58. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795-7803
59. Qiao, Z.; Sun, S.; Sun, Q.; Zhao, J.; Wang, D. J. Chem. Phys. 2003, 119, 7111-7114
60. Peterson, K. A. J. Chem. Phys. 2000, 113, 4598-4612
61. Azzam, T.; Schinke, R.; Farantos, S. C.; Joyeux, M.; Peterson, K. A. J. Chem. Phys. 2003, 116, 9643-9652
62. Balint-Kurti, G. G.; Fusti-Molnar, L.; Brown, A. Phys. Chem. Chem. Phys. 2001, 3, 702-710
63. Santos, C. M. P.; Faria, R. B.; De Almeida, W. B.; Machuca-Herrera, J. O.; Machado, S. P. Can. J. Chem. 2003, 81, 961-970
64. Santos, C. M. P.; Faria, R.; Machado, S. P.; De Almeida, W. B. J. Chem. Phys. 2004, 121, 141-148
65. Solimannejad, M.; Alkorta, I.; Elguero, J. Chem. Phys. Lett. 2008, 454, 201-206
66. 2: Akai, N.; Wakamatsu, D.; Yoshinobu, T.; Kawai, A.; Shibuya, K. Chem. Phys. Lett. 2010, 499, 117-120
67. Sumathi, R.; Peyerimhoff, S. D. Phys. Chem. Chem. Phys. 1999, 1, 3973-3979
68. Lee, T. J. Chem. Phys. Lett. 1996, 262, 559-566
69. 3: Guha, S.; Francisco, J. S. J. Phys. Chem. A 1998, 102, 2072-2079
70. Santos, C. M. P.; Faria, R. B.; Machuca-Herrera, J. O.; Machado, S.; De, P. Can. J. Chem. 2001, 79, 1135-1144
71. Nagy, P.; Ashby, M. T. J. Am. Chem. Soc. 2007, 129, 14082-14091
72. See Table 1 in the following: Swain, P. A. Educ. Chem. 1983, 219-221
73. Faria, R. d. B.; Epstein, I. R.; Kustin, K. J. Phys. Chem. 1992, 96, 6861-6863
74. Eyet, N.; Villano, S. M.; Bierbaum, V. M. Int. J. Mass Spectrom. 2009, 283, 26-29
75. Blanksby, S. J.; Ramond, T. R.; Davico, G. E.; Nimlos, M. R.; Kato, S.; Bierbaum, V. M.; Lineberger, W. C.; Ellison, G. B.; Okumura, M. J. Am. Chem. Soc. 2001, 123, 9585-9596
76. Bhattacharyya, R.; Lahiri, S. C. Z. Phys. Chem. 2010, 224, 1389-1410
77. Maurer, P.; Iftimie, R. J. Chem. Phys. 2010, 132, 074112-16
78. Kamble, D. L.; Nandibewoor, S. T. Int. J. Chem. Kinet. 1996, 28, 673-679
79. Vauleugenhaghe, C.; Valensi, G.; Pourbaix, M. In Atlas of Electrochemical Equilibrium in Aqueous Solutions, 2 nd ed.; Pourbaix, M., Ed.; National Association of Corrosion Engineers: Houston, 1974; p 604.
80. Reddy, C. S.; Sundaram, E. V. Indian J. Chem. 1987, 26A, 118-123
81. Côrtes, C. E. S.; Faria, R. B. J. Braz. Chem. Soc. 2001, 12, 775-779
82. Petkovic, P. M. J. Chem. Soc., Dalton Trans. 1982, 2425-2427
83. Knopf, D. A.; Luo, B. P.; Krieger, U. K.; Koop, T. J. Phys. Chem. A 2003, 107, 4322-4332
84. Marcus, Y. J. Chem. Soc., Faraday Trans. 1 1979, 75, 1715-1727
85. Buxton, G. V.; Dainton, F. S. Proc. R. Soc. London, Ser. A 1968, 304, 427-439
86. Guha, S.; Francisco, J. S. Chem. Phys. Lett. 2001, 346, 497-502
87. Olson, L. P.; Kuwata, K. T.; Bartberger, M. D.; Houk, K. N. J. Am. Chem. Soc. 2002, 124, 9469-9475
88. Roth, W. R.; Bastigkeit, T.; Boerner, S. Liebigs Ann.n 1996, 1323-1328
89. Olson, J. B.; Koch, T. H. J. Am. Chem. Soc. 1986, 108, 756-761
90. Menon, A.; Sathyamurthy, N. J. Phys. Chem. 1981, 85, 1021-1023
91. Chemical Kinetics and Reaction Dynamics; Dover Publications: Mineola, NY, 2006.
92. House, J. E. Principles of Chemical Kinetics, 2/e; Academic Press: Waltham, MA, 2007.