Thermochemical properties and bond dissociation energies of C3-C5 cycloalkyl hydroperoxides and peroxy radicals: Cycloalkyl radical + 3O 2 reaction thermochemistry

Journal of Physical Chemistry A

Volumn 116, Issue 28, 2012, Pages 7550-7563

  Auzmendi Murua, Itsaso ^a   Bozzelli, Joseph W ^a  

^a NEW JERSEY INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ALIPHATIC HYDROCARBONS; BOND DISSOCIATION ENERGIES; CALCULATED VALUES; CBS-QB3; CYCLO-ALKANES; GAS PHASE OXIDATION; GEOMETRIC PARAMETER; GROUP ADDITIVITY; HYDROPEROXIDES; ISODESMIC REACTIONS; PEROXY RADICALS; REACTION SYSTEM; STANDARD ENTHALPIES OF FORMATION; THERMAL OXIDATION PROCESS; THERMOCHEMICAL PROPERTIES; VIBRATION FREQUENCY; WORK REACTIONS;

DENSITY FUNCTIONAL THEORY; HYDROCARBONS; THERMOCHEMISTRY;

CHEMICAL BONDS;

EID: 84863899289     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp302699s     Document Type: Article

References (36)

1. Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R. J. Phys. Chem. A 2006, 110, 12693-12704
2. Lemaire, O.; Ribaucour, M.; Carlier, M. R.; Minetti, R. Combust. Flame 2001, 127, 1971-1980
3. Buda, F.; Heyberger, B.; Fournet, R.; Glaude, P. A.; Warth, V.; Battin-Leclerc, F. Energy Fuels 2006, 20, 1450-1459
4. Law, M. E.; Westmoreland, P. R.; Cool, T. A.; Wang, J.; Hansen, N.; Taatjes, C. A.; Kasper, T. Proc. Combust. Inst. 2007, 31, 565-573
5. Pitz, W. J.; Naik, C. V.; Mhaolduin, T. N.; Westbrook, C. K.; Curran, H. J.; Orme, J. P.; Simmie, J. M. Proc. Combust. Inst. 2007, 31, 267-275
6. Zhang, H. R.; Huynh, L. K.; Kungwan, N.; Yang, Z.; Zhang, S. J. Phys. Chem. A 2007, 111, 4102-4115
7. Mittal, G.; Sung, C. J. Combust. Flame 2009, 156, 1852-1855
8. Vasu, S. S.; Davidson, D. F.; Hong, Z.; Hanson, R. K. Energy Fuels 2009, 23, 175-185
9. Ristori, A.; Dagaut, P.; Bakali, A. E.; Cathonnet, M. Combust. Sci. Technol. 2001, 165, 197-228
10. Chae, K.; Violi, A. J. Org. Chem. 2007, 72, 3179-3185
11. Vanderover, J.; Oehlschlaeger, M. A. Int. J. Chem. Kinet. 2009, 41, 82-91
12. Yang, Y.; Boehman, A. L. Combust. Flame 2010, 157, 495-505
13. Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R. J. Phys. Chem. A 2008, 112, 11598-11610
14. Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R. J. Phys. Chem. A 2009, 113, 6924-6935
15. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377
16. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822-2827
17. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650-7657
18. Redfern, P. C.; Zapol, P.; Curtiss, L. A.; Raghavachari, K. J. Phys. Chem. A 2000, 104, 5850-5854
19. Frisch, M. J.; Trucks, 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.; Knox, 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.; Al-Laham, 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; Gaussian, Inc.: Wallingford, CT, 2003.
20. Hehre, W. J.; Radom, L.; Schleyer, P. V.; Pople, J. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
21. Asatryan, R.; Bozzelli, J. W.; Simmie, J. J. Phys. Chem. A 2008, 112, 3172-3185
22. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513
23. Bach, R. D.; Dmitrenko, O. J. Am. Chem. Soc. 2006, 128, 4598-4611
24. Sheng, C.; Bozzelli, J. W. J. Phys. Chem. A 2002, 106, 1113-1121
25. Lay, T. H.; Krasnoperov, L. N.; Venanzi, C. A.; Bozzelli, J. W.; Shokhirev, N. V. J. Phys. Chem. A 1996, 100, 2240-2249
26. Benson, S. W. Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters; Wiley: New York, 1976.
27. Holmes, J. L.; Lossing, F. P. J. Am. Chem. Soc. 1982, 104, 2648-2649
28. Pittam, D. A.; Pilcher, G. J. Chem. Soc. Faraday Trans. 1 1972, 68, 2224-2229
29. Simmie, J. M.; Black, G.; Curran, H. J.; Hinde, J. P. J. Phys. Chem. A 2008, 112, 5010-5016
30. Tsang, W. Heats of Formation of Organic Free Radicals by Kinetic Methods in Energetics of Organic Free Radicals; Blackie Academic and Professional: London, 1996.
31. Chen, C. J.; Bozzelli, J. W. J. Phys. Chem. A 2000, 104, 9715-9732
32. Prosen, E. J.; Rossini, F. D. J. Res. NBS 1945, 263-267
33. Pedley, J. B. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Center: College Station, TX, 1994.
34. Muller, C.; Michel, V.; Scacchi, G.; Come, G. M. J. Chim. Phys. PhysicoChim. Biol. 1995, 92, 1154-1178
35. Raman, S.; Green, W. H. Phys. Chem. Chem. Phys. 2003, 5, 3402-3417
36. Ritter, E. R. J. Chem. Comput. Sci. 1991, 31, 400-408