Barrier heights for H-atom abstraction by HO2 from η -butanol-A simple yet exacting test for model chemistries?

Journal of Computational Chemistry

Volumn 31, Issue 6, 2010, Pages 1236-1248

  Black, Gráinne ^a   Simmie, John M ^a  

^a NATIONAL UNIVERSITY OF IRELAND   (Ireland)

Author keywords

Barrier heights; Functionals; H atom abstraction; Kinetics

Indexed keywords

ABSOLUTE VALUES; BARRIER HEIGHTS; BASIS SETS; CARBON ATOMS; CBS-APNO; CBS-QB3; CCSD; COUPLED-CLUSTER METHODS; FUNCTIONALS; H-ABSTRACTION; H-ATOM ABSTRACTION; HYDROGEN ATOMS; HYDROGEN-BONDED COMPLEXES; HYDROPEROXYL RADICAL; MODEL CHEMISTRY; O RADICALS; POST REACTION; PRE-REACTIONS; TRANSITION STATE;

ABSTRACTING; ALCOHOLS; CONTEXT SENSITIVE GRAMMARS; ELECTRIC CIRCUIT BREAKERS; HYDROGEN; HYDROGEN BONDS; HYDROGEN PEROXIDE;

ATOMS;

EID: 77950582000     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21410     Document Type: Article

References (58)

1. Westbrook, C. K. Proc Combust Inst 2000, 28, 1563.
2. Ezeji, T. C.; Qureshi, N.; Blaschek, H. P. Cure Opin Biotech 2007, 18, 220.
3. Atsumi, S.; Hanai, T.; Liao, J. C. Nature 2008, 451, 86-89.
4. Black, G.; Simmie, J. M.; Curran, H. J. Work-in-progress Poster W5P67: 32nd Int Symposium Combustion, Montreal, Canada, August 3-8, 2008.
5. Moc, J.; Simmie, J. M.; Curran, H. J. J Mol Structure 2009, 928, 149.
6. Simmie, J. M.; Curran, H. J. J Phys Chem A 2009, 113, 7834.
7. NIST Chemical Kinetics Database, Standard Reference Database 17, version 7.0, release 1.4.3.
8. Galano, A.; Alvarez-Idaboy, J. R.; Bravo-Pérez, G.; Ruiz-Santoyo, M. E. Phys Chem Chem Phys 2002, 4, 4648.
9. Carstensen, H. H.; Dean, A. M. ROC Combust Inst 2005, 30, 995.
10. Aguilera-Iparraguirre, J.; Curran, H. J.; Klopper, W.; Simmie, J. M. J Phys Chem. A 2008, 112, 7047.
11. Coote, M. L. J Phys Chem A 2004, 108, 3865.
12. Vandeputte, A. G.; Sabbe, M. K.; Reyniers, M. F.; Van Speybroeck, V.; Waroquier, M.; Marin, G. B. J Phys Chem A 2007, 111, 11771.
13. Zhao, Y.; Truhlar, D. G. Acc Chem. Res 2008, 41, 157.
14. Becke, A. D. Phys Rev A 1988, 38, 3098.
15. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
16. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J Phys Chem 1994, 98, 11623.
17. Boese, A. D.; Martin, J. M. L. J Chem Phys 2004, 121, 3405.
18. Becke, A. D. J Phys Chem 1996, 104, 1040.
19. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J Phys Chem. A. 2004, 108, 2715.
20. Adamo, C.; Barone, V. J Chem Phys 1998, 108, 664.
21. Zhao, Y Truhlar, D. G. J Phys Chem. A 2004, 108, 6908.
22. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J Chem Theory Comput 2006, 2, 364.
23. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J Chem. Phys 2005, 123, 161103.
24. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J Phys Chem A2000, 104, 4811.
25. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J Phys Chem. A. 2003, 107, 1384.
26. Curtiss, L. A.; Raghavachari, R.; Tracks, G. W.; Pople, J. A. J Chem Phys 1991, 94, 7221.
27. Curtiss, L. A.; Raghavachari, R.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J Chem. Phys 1998, 109, 7764.
28. Curtiss, L. A.; Raghavachari, K. Theor Chem Acc 2002, 108, 61.
29. Nyden, M. R.; Petersson, G. A. J Chem. Phys 1981, 75, 1843.
30. Petersson, G. A.; Al-Laham, M. A. J Chem. Phys 1991, 94, 6081.
31. Petersson, G. A.; Tensfeldt, T.; Montgomery, J. A. J Chem Phys 1991, 94, 6091.
32. Montgomery, J. A. Jr.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1994, 101, 5900.
33. Montgomery, J. A. Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1999, 110, 2822.
34. Dunning, TH. Jr. J Chem. Phys 1989, 90, 1007.
35. Frisch, M. J.; Tracks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Rnox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.;Zakrzewski, V. G.; .Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; .Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; AlLaham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.; Gaussian 03, Revision. D.01, Gaussian, Inc., Wallingford CT, 2004.
36. Zhurko, G. A.; Zhurko, D. A.; Chemcraft 1.6, Available at http://www. chemcraftprog.com
37. Spartan '08, Wavefunction, Inc., Irvine, Calif., USA, ver on 1.0.0.
38. Ohno, K.; Yoshida, H.; Watanabe, H.; Fujita, T.; Matsuura, H. J Phys Chem 1994, 98, 6924.
39. Wandschneider, D.; Michalik, M.; Heintz, A. J Mol Liquids 2006, 125, 2.
40. Czarnecki, M. A.; Wojtkuw, D.; Haufa, K. Chem Phys Lett 2006, 431, 294.
41. Jeffrey, G. A. An Introduction to Hydrogen Bonding, Oxford University Press: New York, 1997.
42. Simmie, J. M. Prog Energy Combust Sci 2003, 29, 599.
43. Gordon, M. S.; Truhlar, D. G. J Am. Chem. Soc 1986, 108, 5412.
44. NIST Computational Chemistry Comparison and Benchmark Database, Russell, D.; Johnson, III, Eds.; NIST Standard Reference Database Number 101, Release 14, September 2006, Available at: http://srdata.nist.gov/cccbdb.
45. Lubic, K. G.; Amano, T.; Uehara, H.; Kawaguchi, K.; Hirota, E. J Chem. Phys 1984, 81, 4826.
46. Redington, R. L.; Olson, W. B.; Cross, P. C. J. Chem Phys 1962, 36, 1311.
47. Moc, J. ; Black, G.; Simmie, J. M.; Curran, H. J. International Conference Computational Methods Science Engineering 2008, September 25-30, Hersonissos, Greece.
48. (a) Hammond, G. S. J Am. Chem. Soc 1955, 77, 334;
49. (b) Leffler, J. E. Science 1952, 117, 340.
50. Cours, T.; Canneaux, S.; Bohr, F. Int J Quantum Chem 2007, 107, 1344.
51. Aloisio, S.; Francisco, J. S. J Am Chem. Soc 2000, 122, 9196.
52. Aloisio, S.; Francisco, J. S. J Phys Chem A 2000, 104, 3211.
53. Aloisio, S.; Francisco, J. S. J Phys Chem. A. 2003, 107, 2492.
54. Christensen, L. E.; Okumura, M.; Hansen, J. C.; Sander, S. P.; Francisco, J. S. J Phys Chem A 2006, 110, 6948.
55. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
56. Cramer, C. J. Essentials of Computational Chemistry, 2nd ed.; Wiley: Chichester, 2004.
57. Black, G.; Curran, H. J.; Pichon, S.; Simmie, J. M.; Zhukov, V. Combust Flame. Doi:10.1016/j.combustflame.2009.07.007.
58. Kosztyu, R.; Lendvay, G. Reaction Kinet Cataly Letts 2009, 96, 233.