Theoretical thermochemistry of homolytic C-C and C-Cl bond dissociations in unbranched perchloroalkanes

Journal of Physical Chemistry A

Volumn 102, Issue 48, 1998, Pages 9965-9969

  Cioslowski, Jerzy ^a   Liu, Guanghua ^a   Moncrieff, David ^a  

^a FLORIDA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001305204     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9830732     Document Type: Article

References (26)

1. See for example: Bunn, C. W.; Howells, E. R. Nature 1954, 174, 549.
2. Ujhidy, A.; Babos, B.; Marko, L.; Müller, A. Chem. Ber. 1965, 98, 2197.
3. Roedig, A. Ann. Chem. 1951, 574, 122 and the references cited therein.
4. Miller, W. T. J. Am. Chem. Soc. 1940, 62, 341.
5. Motsarev, G. V.; Inshakova, V. T.; Raskina, A. D.; Rozenberg, V. R.; Kolbasov, V. I. Zh. Obsh. Khimii (Engl. Transl.) 1990, 60, 1623.
6. Krafft, F. Chem. Ber. 1876, 9, 1085; 1877, 10, 801. Hartmann, E. Chem. Ber. 1891, 24, 1011.
7. Krafft, F. Chem. Ber. 1876, 9, 1085; 1877, 10, 801. Hartmann, E. Chem. Ber. 1891, 24, 1011.
8. Krafft, F. Chem. Ber. 1876, 9, 1085; 1877, 10, 801. Hartmann, E. Chem. Ber. 1891, 24, 1011.
9. Aubrey, N. E.; van Wazer, J. R. J. Am. Chem. Soc. 1964, 86, 4380 and the references cited therein.
10. Weissman, M.; Benson, S. W. Int. J. Chem. Kinet. 1980, 12, 403.
11. Grant, D. J. Appl. Chem. Biotechnol. 1974, 24, 49.
12. Taylor, P. H.; Tirey, D. A.; Dellinger, B. Combust. Flame 1996, 104, 260.
13. Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Thermodynamical Tables, 3rd ed. J. Phys. Chem. Ref. Data 1985, 14, suppl. 1.
14. Holmes, J. L.; Lossing, F. P. J. Am. Chem. Soc. 1988, 110, 7343.
15. Hudgens, J. W.; Johnson, R. D., III; Timonen, R. S.; Seetula, J. A.; Gutman, D. J. Phys. Chem. 1991, 95, 4400.
16. Kolesov, V. P.; Papina, T. S. Russ. Chem. Rev. 1983, 52, 425.
17. McMillen, D. F.; Golden, D. M. Ann. Rev. Phys. Chem. 1982, 33, 493.
18. Cox, J. D., Wagman, D. D., Medvedev, V. A., Eds. CODATA Key Values for Thermodynamics; Hemisphere Publishing Corp.: New York, 1989.
19. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221. Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1992, 96, 9030.
20. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221. Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1992, 96, 9030.
21. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
22. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1996, 104, 2598.
23. Cioslowski, J.; Liu, G.; Moncrieff, D. J. Am. Chem. Soc. 1997, 119, 11452.
24. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; 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. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
25. An unexpectedly large error in the CBS-4 prediction for the standard enthalpy of formation of naphthalene has been recently reported; see: Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; and Stefanov, B. B.; J. Chem. Phys. 1988, 108, 692. Numerical instabilities in the CBS extrapolation procedure explain this anomaly only partially; see: Montgomery, J. A., Jr.; Frisch, M. J.; Ochtershi, J. W.; Peterson, G. A.; Raghavachari, K.; Zakrzewski, V. G.; J. Chem. Phys. 1988, 109, 6505.
26. An unexpectedly large error in the CBS-4 prediction for the standard enthalpy of formation of naphthalene has been recently reported; see: Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; and Stefanov, B. B.; J. Chem. Phys. 1988, 108, 692. Numerical instabilities in the CBS extrapolation procedure explain this anomaly only partially; see: Montgomery, J. A., Jr.; Frisch, M. J.; Ochtershi, J. W.; Peterson, G. A.; Raghavachari, K.; Zakrzewski, V. G.; J. Chem. Phys. 1988, 109, 6505.