Erratum: Thermochemical properties of exo-tricyclo[5.2.1.0 2,6]decane (JP-10 Jet Fuel) and derived tricyclodecyl radicals (Journal of Physical Chemistry A (2010) 114 (9545-9553) DOI: 10.1021/jp1049556);Thermochemical properties of exo-tricyclo[5.2.1.02,6]decane (JP-10 Jet Fuel) and derived tricyclodecyl radicals

Journal of Physical Chemistry A

Volumn 114, Issue 35, 2010, Pages 9545-9553

  Hudzik, Jason M ^a   Asatryan, Rubik ^a   Bozzelli, Joseph W ^a  

^a NEW JERSEY INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARBON; CHEMICAL BONDS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; ISOMERS; MOLECULES; PARAFFINS; PRINCIPAL COMPONENT ANALYSIS; SYSTEMATIC ERRORS;

CALCULATION ERROR; HIGH ENERGY DENSITIES; HYDROCARBON FUEL; HYDROGEN ATOMS; PRINCIPAL COMPONENTS; TETRAHYDRODICYCLOPENTADIENE; THERMOCHEMICAL PROPERTIES; THERMODYNAMIC PARAMETER;

DENSITY FUNCTIONAL THEORY;

EID: 77956315030     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206264s     Document Type: Erratum

References (51)

1. Li, S. C.; Varatharajan, B.; Williams, F. A. AIAA J. 2001, 39, 2351
2. Xing, Y.; Fang, W.; Li, D.; Guo, Y.; Lin, R. J. Chem. Eng. Data 2009, 54, 1865
3. Chenoweth, K.; Van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A., III. J. Phys. Chem. A 2009, 113, 1740
4. Davidson, D. F.; Horning, D. C.; Oehlschlaeger, M. A.; Hanson, R. K. In Proc. AIAA/ASME/SAE/ASEE Jt. Propul. Conf. Exhib., 37th, 2001.
5. Yan, X.; Wenjun, F.; Xie, W.; Yongsheng, G.; Lin, R. Ind. Eng. Chem. Res. 2008, 47, 10034
6. Xing, E.; Mi, Z.; Xin, C.; Wang, L.; Zhang, X. J. Mol. Catal. A: Chem. 2005, 231, 161
7. Xing, E.; Zhang, X.; Wang, L.; Mi, Z. Green Chem. 2007, 9, 589
8. He, K.; Androulakis, I. P.; Ierapetritou, M. G. Energy Fuels 2009, 24, 309
9. Herbinet, O.; Sirjean, B.; Bounaceur, R.; Fournet, R.; Battin-Leclerc, F.; Scacchi, G.; Marquaire, P. M. J. Phys. Chem. A 2006, 110, 11298
10. Nakra, S.; Green, R. J.; Anderson, S. L. Combust. Flame 2006, 144, 662
11. Xing, Y.; Li, D.; Xie, W.; Fang, W.; Guo, Y.; Lin, R. Fuel 2010, 89, 1422
12. Boyd, R. H.; Sanwal, S. N.; Shary-Tehrany, S.; McNally, D. J. Phys. Chem. 1971, 75, 1264
13. Smith, N. K.; Good, W. D. AIAA J. 1979, 17, 905
14. Zehe, M. J.; Jaffe, R. L. J. Org. Chem. 2010, 75, 4387
15. Chickos, J. S.; Hillesheim, D.; Nichols, G. J. Chem. Thermodyn. 2002, 34, 1647
16. McMillen, D. F.; Golden, D. M. Annu. Rev. Phys. Chem. 1982, 33, 493
17. Luo, Y.-R. Comprehensive Handbook of Chemical Bond Energies; CRC Press: Boca Raton, FL, 2007.
18. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
19. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
20. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715
21. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908
22. Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121, 3405
23. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650
24. Redfern, P. C.; Zapol, P.; Curtiss, L. A.; Raghavachari, K. J. Phys. Chem. A 2000, 104, 5850
25. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822
26. Asatryan, R.; Bozzelli, J. W.; Simmie, J. M. Int. J. Chem. Kinet. 2007, 39, 378
27. Snitsiriwat, S.; Asatryan, R.; Bozzelli, J. W. Int. J. Chem. Kinet. 2010, 42, 181
28. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703
29. 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.; 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. Gaussian03; Gaussian, Inc.: Wallingford, CT, 2003.
30. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Stefanov, B. B. J. Chem. Phys. 1998, 108, 692
31. Check, C. E.; Gilbert, T. M. J. Org. Chem. 2005, 70, 9828
32. Izgorodina, E. I.; Brittain, D. R. B.; Hodgson, J. L.; Krenske, E. H.; Lin, C. Y.; Namazian, M.; Coote, M. L. J. Phys. Chem. A 2007, 111, 10754
33. Tu, C. Y.; Guo, W. H.; Hu, C. H. J. Phys. Chem. A 2008, 112, 117
34. Chase, M. W., Jr. J. Phys. Chem. Ref. Data, Monogr. 1998, 9, 1
35. Sheng, C. PhD Dissertation, Department of Chemical Engineering, New Jersey Institute of Technology, Newark, NJ, 2002.
36. Sumathi, R.; Green, W. H., Jr. J. Phys. Chem. A 2002, 106, 11141
37. Ashcraft, R. W.; Green, W. H. J. Phys. Chem. A 2008, 112, 9144
38. Pedley, J. B. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Center: College Station, TX, 1994.
39. Blanksby, S. J.; Ellison, G. B. Acc. Chem. Res. 2003, 36, 255
40. Asatryan, R.; Bozzelli, J. W.; Simmie, J. M. J. Phys. Chem. A 2008, 112, 3172
41. Osmont, A.; Catoire, L.; Gökalp, I. Energy Fuels 2008, 22, 2241
42. Osmont, A.; Catoire, L.; Escot Bocanegra, P.; Gökalp, I.; Thollas, B.; Kozinski, J. A. Combust. Flame 2010, 157, 1230
43. Osmont, A.; Yahyaoui, M.; Catoire, L.; Gökalp, I.; Swihart, M. T. Combust. Flame 2008, 155, 334
44. Osmont, A.; Catoire, L.; Gökalp, I.; Swihart, M. T. Energy Fuels 2007, 21, 2027
45. Osmont, A.; Catoire, L.; Gökalp, I. Int. J. Chem. Kinet 2007, 39, 481
46. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502
47. Nunes, P. M.; Estcio, S. G.; Lopes, G. T.; Costa Cabral, B. J.; Dos Santos, R. M. B.; Simes, J. A. M. Org. Lett. 2008, 10, 1613
48. Feng, Y.; Liu, L.; Wang, J. T.; Zhao, S. W.; Guo, Q. X. J. Org. Chem. 2004, 69, 3129
49. Stanger, A. Eur. J. Org. Chem. 2007, 5717
50. Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R. J. Am. Chem. Soc. 2006, 128, 17087
51. Bach, R. D.; Dmitrenko, O. J. Am. Chem. Soc. 2004, 126, 4444