Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions

Chemical Physics Letters

Volumn 403, Issue 4-6, 2005, Pages 378-384

  Ventura, Oscar N ^a   Segovia, Marc ^a  

^a UNIVERSITY OF URUGUAY   (Uruguay)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; MATHEMATICAL MODELS; PARAFFINS; PROBABILITY DENSITY FUNCTION; PROPANE; REACTION KINETICS;

FLUOROALKANES; MODEL CHEMISTRY; PERFLUOROPROPANE; THERMOCHEMISTRY;

FLUORINE COMPOUNDS;

ALKANE; OCTAFLUOROPROPANE;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CALCULATION; CHEMICAL REACTION; CHEMISTRY; DENSITY FUNCTIONAL THEORY; ENTHALPY; THERMAL ANALYSIS;

EID: 13444306265     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.01.041     Document Type: Article

References (33)

1. Scientific Assessment of Stratospheric Ozone. Alternative Fluorocarbon Environmental Acceptability Study, World Meteorological Organization Global Research and Monitoring Project, Report No. 20, World Meteorological Organization, Geneva, vols. I and II, 1989
2. O.N. Ventura, M. Kieninger, R.E. Cachau, and S. Suhai Chem. Phys. Lett. 329 2000 329
3. P.A. Denis, and O.N. Ventura Int. J. Quantum Chem. 80 2000 439
4. O.N. Ventura, and M. Kieninger Pure Appl. Chem. 70 1998 2301
5. O.N. Ventura, R.E. Cachau, and M. Kieninger Chem. Phys. Lett. 301 1999 301
6. O.N. Ventura, M. Kieninger, and R.E. Cachau J. Phys. Chem. A 103 1999 147
7. M. Kieninger, M. Segovia, and O.N. Ventura Chem. Phys. Lett. 287 1998 597
8. M. Segovia, and O.N. Ventura Chem. Phys. Lett. 277 1997 490
9. R.J. Berry, D.R.F. Burgess Jr., M.R. Nyden, M.R. Zachariah, and M. Schwartz J. Phys. Chem. 99 1995 17145
10. R.J. Berry, D.R.F. Burgess Jr., M.R. Nyden, M.R. Zachariah, and M. Schwartz J. Phys. Chem. 100 1996 1984(E)
11. R.J. Berry, D.R.F. Burgess Jr., M.R. Nyden, M.R. Zachariah, C.F. Melius, and M. Schwartz J. Phys. Chem. 100 1996 7405
12. R.J. Berry, C.J. Ehlers, D.R.F. Burgess Jr., M.R. Zachariah, M.R. Nyden, and M. Schwartz J. Mol. Struct. (Theochem) 422 1998 89
13. T. Yamada, J.W. Bozzelli, and R.J. Berry J. Phys. Chem. A 103 1999 5602
14. V.P. Kolesov, O.G. Talakin, and S.M. Skuratov Vestn. Mosk. Univ. Khim. 22 1967 38
15. V.P. Kolesov, and M.P. Kozina Russ. Chem. Rev. 55 1986 912
16. K. Burke, J.P. Perdew, and M. Levy J.M. Seminario P. Politzer Modern Density Functional Theory: A Tool for Chemistry 1994 Elsevier Amsterdam
17. T.J. Lee, and G.E. Scuseria S.R. Langhoff Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 1995 Kluwer Dordrecht 47
18. A.D. Becke J. Chem. Phys. 98 1993 5648
19. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
20. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
21. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396
22. P.J. Wilson, T.J. Bradley, and D.J. Tozer J. Chem. Phys. 115 2001 9233
23. W.J. Hehre, L. Radom, P.V.R. Schleyer, and J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley New York
24. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764
25. J.W. Ochterski, G.A. Petersson, and J.A. Montgomery Jr. J. Chem. Phys. 104 1996 2598
26. J.A. Montgomery Jr., M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 112 2000 6532
27. M.J. Frisch, et al. Gaussian 98, Revision A., Pittsburgh, PA, 1998
28. H.-G. Mack, M. Dakkouri, and H. Oberhammer J. Phys. Chem. 95 1991 3136
29. H. Fukaya, and T. Ono J. Comput. Chem. 25 2004 51
30. R.W. Zoellner, C.D. Latham, J.P. Goss, W.G. Golden, R. Jones, and P.R. Briddon J. Fluorine Chem. 121 2003 193
31. S. Tsuzuki, T. Uchimaru, M. Mikami, and S. Urata J. Chem. Phys. 121 2004 9917
32. A.D. Williamson, P.R. LeBreton, and J.L. Beauchamp J. Am. Chem. Soc. 98 1976 2705
33. C.G. Krespan, and D.A. Dixon J. Fluorine Chem. 77 1996 117