Enthalpies of formation of small free radicals and stable intermediates: Interplay of experimental and theoretical values

Journal of Molecular Structure

Volumn 780-781, Issue SPEC. ISS., 2006, Pages 80-86

  Janoschek, Rudolf ^a   Fabian, Walter M F ^a  

^a UNIVERSITY OF GRAZ   (Austria)

Author keywords

Ab initio calculations; Enthalpies of formation; Experimental values; Radicals

Indexed keywords

COMPUTATIONAL METHODS; ENTHALPY; THERMODYNAMICS;

AB INITIO CALCULATIONS; ENTHALPIES OF FORMATION; EXPERIMENTAL VALUES; RADICALS;

MOLECULAR STRUCTURE;

EID: 29544439180     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2005.04.050     Document Type: Article

References (55)

1. R. Janoschek, and M.J. Rossi Int. J. Chem. Kinet. 34 2002 550 560
2. R. Janoschek, and M.J. Rossi Int. J. Chem. Kinet. 36 2004 661 686
3. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764 7776
4. A.G. Baboul, L.A. Curtiss, P.C. Redfern, and K. Raghavachari J. Chem. Phys. 110 1999 7650 7657
5. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
6. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
7. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479 483
8. J.M.L. Martin, and G. de Oliveira J. Chem. Phys. 111 1999 1843 1856
9. C.L. Collins, and R.S. Grev J. Chem. Phys. 108 1998 5465 5468
10. M.W. Chase, C.A. Davies, J.R. Downey, D.J. Frurip, R.A. McDonald, and A.N. Syverud JANAF Thermochemical Tables J. Phys. Chem. Ref. Data 14 Suppl. 1 1985
11. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople. (2003) Gaussian 03, revision B.04. Gaussian, Pittsburgh, PA.
12. J.W. Ochterski, G.A. Petersson, and K.B. Wiberg J. Am. Chem. Soc. 117 1995 11299 11308
13. L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople J. Chem. Phys. 106 1997 1063 1079
14. B. Ruscic, J.E. Boggs, A. Burcat, A. Csaszar, J. Demaison, R. Janoschek, J.M.L. Martin, M.L. Morton, M.J. Rossi, J.F. Stanton, P.G. Szalay, P.R. Westmoreland, F. Zabel, T. Berces. J. Phys. Chem. Ref. Data 34 (2005) 573-656.
15. D.F. McMillen, and D.M. Golden Ann. Rev. Phys. Chem. 33 1982 493 532
16. D.R. Lide CRC Handbook of Chemistry and Physics 82nd ed. 2002 CRC Press Boca Raton, FL
17. R. Walsh Acc. Chem. Res. 14 1981 246 252
18. Y.R. Luo. Enthalpies of formation of free radicals and other transient species, in CRC Handbook of Chemistry and Physics, 84th ed., D.R. Lide (Ed.), CRC Press: Boca Raton, FL, (in preparation).
19. M.W. Chase, Jr. (Ed.). NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data, Monograph No. 9 (1998).
20. NIST, Computational Chemistry Comparison and Benchmark DataBase, 1999. Available at http://srdata.nist.gov/cccbdb/.
21. E.R. Fisher, B.L. Kickel, and P.B. Armentrout J. Phys. Chem. 97 1993 10204 10210
22. L.V. Gurvich, I.V. Veyts, and C.B. Alcock Thermodynamic Properties of Individual Substances 1991 Hemisphere Publ. Corp New York
23. D.L. Hildenbrand, K.H. Lau, and A. Sanjuro J. Phys. Chem. A 107 2003 5448 5451
24. M.E. Weber, and P.B. Armentrout J. Phys. Chem. 93 1989 1596 1604
25. IUPAC-Evaluated Kinetics, Photochemical and Heterogeneous Data for Atmospheric Chemistry. Available at http://www.iupackinetic.ch.cam.ac.uk/.
26. R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, M.J. Rossi, J. Troe. J. Phys. Chem. Ref. Data 29 (2000) 167-266.
27. T.J. Buckley, R.D. Johnson III, R.E. Huie, Z. Zhang, S.C. Kuo, and R.B. Klemm J. Phys. Chem. 99 1995 4879 4885
28. V.D. Knyazev, A. Bencsura, and I.R. Slagle J. Phys. Chem. A 101 1997 849 852
29. W. Sailer, A. Pelc, S. Matejcik, E. Illenberger, P. Scheier, and T.D. Märk J. Chem. Phys. 117 2002 7989 7994
30. M. Speranza Inorg. Chem. 35 1996 6140 6151
31. P.A. Denis, M. Kieninger, O.N. Ventura, R.E. Cachau, and G.H.F. Diercksen Chem. Phys. Lett. 365 2002 440 449
32. P.A. Denis, M. Kieninger, O.N. Ventura, R.E. Cachau, and G.H.F. Diercksen Chem. Phys. Lett. 377 2003 483 484 (Erratum)
33. R. Janoschek, and J. Kalcher J. Inorg. Gen. Chem. 628 2002 2724 2730
34. G. Schott, and N. Davidson J. Am. Chem. Soc. 80 1958 1841 1853
35. H.F. Davis, B. Kim, H.S. Johnston, and Y.T. Lee J. Phys. Chem. 97 1993 2172 2180
36. S. Moran, H.B. Ellis Jr., D.J. DeFrees, A.D. McLean, S.E. Paulson, and G.B. Ellison J. Am. Chem. Soc. 109 1987 6004 6010
37. J. Berkowitz, G.B. Ellison, and D. Gutman J. Phys. Chem. 98 1994 2744 2765
38. J.L. Holmes, and P.M. Mayer J. Phys. Chem. 99 1995 1366 1370
39. M.R. Nimlos, G. Davico, C.M. Geise, P.G. Wenthold, W.C. Lineberger, S.J. Blanksby, C.M. Hadad, G.A. Petersson, and G.B. Ellison J. Chem. Phys. 117 2002 4323 4339
40. L. Batt, and R. Walsh Int. J. Chem. Kinet. 14 1982 933 944
41. L. Batt, and R. Walsh Int. J. Chem. Kinet. 15 1983 605 607
42. S.W. Benson J. Phys. Chem. 98 1994 2216
43. W.F. Schneider, and T.J. Wallington J. Phys. Chem. 98 1994 7448 7451
44. W. Reints, D.A. Pratt, H.G. Korth, and P. Mulder J. Phys. Chem. A 104 2000 10713 10720
45. A. Kailan, and S. Jahn Z. Anorg. Chem. 68 1911 243 250
46. P. Gunther, E. Wassmuth, and L.A. Schryver Z. Phys. Chem. 158 1932 297 304
47. A. Ricca, and C.W. Bauschlicher Jr. Chem. Phys. Lett. 287 1998 239 242
48. P. Ho, and C.F. Melius J. Phys. Chem. 94 1990 5120 5127
49. P. Ho, M.E. Coltrin, J.S. Binkley, and C.F. Melius J. Phys. Chem. 89 1985 4647 4654
50. M.D. Su, and H.B. Schlegel J. Phys. Chem. 97 1993 8732 8735
51. C.W. Bauschlicher Jr., and H. Patridge Chem. Phys. Lett. 276 1997 47 54
52. R. Walsh J. Chem. Soc., Faraday Trans.1 79 1983 2233 2248
53. P.M. Mayer, M.S. Taylor, M.W. Wong, and L. Radom J. Phys. Chem. A 102 1998 7074 7080
54. J.A. Montgomery Jr., H.H. Michels, and J.S. Francisco Chem. Phys. Lett. 220 1994 391 396
55. N. Taniguchi, K. Takahashi, Y. Matsumi, S.M. Dylewski, J.D. Geiser, and P.L. Houston J. Chem. Phys. 111 1999 6350 6355