Thermochemistry of 35 selected sulfur compounds, a comparison between experiment and theory

Journal of Sulfur Chemistry

Volumn 29, Issue 3-4, 2008, Pages 327-352

  Denis, Pablo A ^a  

^a UDELAR ^*  (Uruguay)

Author keywords

Atmospherical chemistry; Benchmark calculations; Combustion chemistry; Sulfur thermochemsitry; Theoretical chemistry

Indexed keywords

ENTHALPY; SULFUR COMPOUNDS; THERMOCHEMISTRY;

ATMOSPHERICAL CHEMISTRY; BENCHMARK CALCULATIONS; CCSD; COMBUSTION CHEMISTRY; DIATOMICS; ENTHALPIES OF FORMATION; MEAN ABSOLUTE DEVIATIONS; RELATIVISTICS; SULPHUR THERMOCHEMSITRY; THEORETICAL CHEMISTRY;

MOLECULES;

EID: 45849125032     PISSN: 17415993     EISSN: 17416000     Source Type: Journal    
DOI: 10.1080/17415990802047352     Document Type: Review

References (114)

1. Cotton, F.A.; Wilkinson, G. Advanced Inorganic Chemistry, John Wiley and Sons, New York, 1980, ISBN0471027758.
2. Tyndall, G.S.; Ravishankara, A.R. Int. J. Chem. Kinet. 1991, 23, 483.
3. Sparrapan, R.; Mendes, M.A.; Ferreira, I.P.P.; Santos, C.; Nogueira, J.C. J. Phys. Chem. A 1998, 102, 5189.
4. Feldman, Y.; Wasserman, E.; Srolovitz, D.J.; Tenne, R. Science 1995, 267, 222.
5. Wang, J.-G.; Selloni, A. J. Phys. Chem. C 2007, 111, 12149.
6. Plank, N.O.V.; Cheung, R.; Andrews, R.J. Appl. Phys. Lett. 2004, 85, 3229.
7. Kurmaev, E.Z.; Galakhov, A.V.; Moewes, A.; Moehlecke, S.; Kopelevich, Y. Phys. Rev. B 2002, 66, 193402.
8. Mawhinney, R.C.; Goddard, J.D. Inorg. Chem. 2003, 42, 6323.
9. Thaddeus, P. Phil. Trans. R. Soc. 2006, 361, 1681.
10. Klisch, E.; Klaus, Th.; Belov, S.P.; Dolgner, A.; Schieder, R.; Winnewisser, G.; Herbst, E. Astrophys. J. 1996, 473, 1118.
11. Benson, S.W. Chem. Rev. 1978, 78, 23.
12. Moltzen, E.K.; Klabunde, K.J.; Sennin, A. Chem. Rev. 1988, 88, 391.
13. Burcat, A.; Ruscic, B. Third Millennium Ideal Gas and Condensed PhaseThermochemical Database for Combustion with updates from Active Thermochemical Tables ANL-05/20 and TAE 960Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry Division, September 2005. Last Update 8 January 2007.
14. Huxtable, R.J. Biochemistry of Sulphur, Plenum Press: New York, 1986.
15. Liebman, J.F. Thermochemistry of Sulphonic Acids and their Derivatives, in The Chemistry of the Sulphonic Acids, Esters and their Derivatives, Patai, S., Rappoport, Z. Eds.; Wiley: Chichester, 1991, pp. 283-321.
16. Liebman, J.F.; Crawford K.S.K.; Slayden, S.W. Thermochemistry of Organosulphur Compounds, in The Chemistry of Functional Groups Supplement S: The Chemistry of Sulphur-containing Functional Groups, Patai, S., Rappoport, Z. Eds.; Wiley: Chichester, 1993, pp. 197-243.
17. Molina, M.T.; Yáñez, M.; Mó, O.; Notario, R.; Abboud, J.-L.M. The Thiocarbonyl Group. The Chemistry of Functional Groups Supplement A3: The Chemistry of Doubly-Bonded Functional Groups, Patai, S., ed.; Wiley: Chichester, 1997, pp. 1355-1496.
18. Juaristi, E.; Notario, R.; Roux, M.V. Chem. Soc. Rev. 2005, 34, 347.
19. Feller, D.; Peterson, K.A.; Crawford, T.D. J. Chem. Phys. 2006, 124, 054107.
20. Dunning, T.H. J. Phys. Chem. A 2000, 104, 9062.
21. Dunning, T.H. J. Chem. Phys. 1989, 90, 1007.
22. Purvis, G.D. III; Bartlett, R.J. J. Chem. Phys. 1982, 76, 1910;
23. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M.H. Chem. Phys. Lett. 1989, 157, 479.
24. Noga, J.; Bartlett, R.J. J. Chem. Phys. 1987, 86, 7041.
25. Lee, T.J. J. Phys. Chem. 1995, 99, 1943.
26. Lee, T.J. J. Phys. Chem. 1994, 98, 3697.
27. Denis, P.A.; Ventura, O.N. Int. J. Quant. Chem. 2000, 80, 439.
28. Ventura, O.N.; Kieninger, M.; Denis, P.A.; Cachau, R.E. J. Phys. Chem. A. 2001, 105, 9912.
29. Ventura, O.N.; Kieninger, M.; Denis, P.A.; Cachau, R.E. Chem. Phys. Lett. 2002, 355, 207.
30. Denis, P.A.; Ventura, O.N. Chem. Phys. Lett. 2001, 344, 221.
31. Ventura, O.N.; Kieninger, M.; Denis, P.A. J. Phys. Chem. A 2003, 107, 518.
32. Denis, P.A.; Kieninger, M.; Ventura, O.N.; Cachaur, R.E.; Diercksen, G.H.F. Chem. Phys. Lett. 2003, 377, 483.
33. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Rassolov, V.; Pople, J.A. J. Chem. Phys. 1998, 109, 7764.
34. Petersson, G.A.; Malick, D.K.; Wilson, W.G.; Ochterski, J.W.; Montgomery, J.A. Jr.; Frisch, M.J. J. Chem. Phys. 1998, 109, 10570.
35. Parthiban, S.; Martin, J.M.L. J. Chem. Phys. 2001, 114, 6014.
36. Karton, A.; Rabinovich, E.; Martin, J.M.L.; Ruscic, B. J. Chem. Phys. 2006, 125, 144108.
37. Feller, D.; Peterson, K.A.; de Jong, W.A.; Dixon, D.A. J. Chem. Phys. 2003, 118, 3510.
38. Tajti, A.; Szalay, P.; Csaszar, A.G.; Kallay, M.; Gauss, J.; Valeev, E.F.; Flowers, B.A.; Vazquez, J.; Stanton, J.F. J. Chem. Phys. 2004, 121, 15599.
39. Dunning, T.H. Jr., Peterson, K.A.; Wilson, A.K. J. Chem. Phys. 2001, 114, 9244.
40. Woon, D.E.; Dunning, T.H. J. Chem. Phys. 1993, 99, 1914.
41. Denis, P.A. Chem. Phys. Lett. 2004, 395, 12.
42. Karton A.; Martin, J.M.L. J. Chem. Phys. 2006, 125, 144313.
43. Denis, P.A.; Ventura, O.N. Chem. Phys. Lett. 2004, 385, 292.
44. Feller, D.; Dixon, D.A. J. Phys. Chem. A. 2003, 107, 9641.
45. Knowles, P.J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 2000, 112, 3106.
46. Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A.K. Chem. Phys. Lett. 1998, 286, 242.
47. Schwartz, C. Phys. Rev. 1962, 126, 1015.
48. Peterson, K.A.; Woon, D.E.; Dunning, T.H. J. Chem. Phys. 1994, 100, 7410.
49. Grant, D.J.; Dixon, D.A.; Francisco, J.S. J. Chem. Phys. 2007, 126, 144308.
50. Woon, D.E.; Dunning, T.H. J. Chem. Phys. 1994, 100, 2975.
51. Ornellas, F.R. Chem. Phys. Lett. 2007, 448, 24.
52. Denis, P.A. Chem. Phys. Lett. 2005, 402, 289.
53. Denis, P.A. J. Phys. Chem. A 2004, 108, 11092.
54. Peterson, K.A.; Dunning T.H. Jr. J. Chem. Phys. 2002, 117, 10548.
55. Douglas, M.; Kroll, N.M. Ann. Phys. 1974, 82, 89.
56. Hess, B.A. Phys. Rev. A 1985, 32, 756.
57. de Jong, W.A.; Harrison, R.J.; Dixon, D.A. J. Chem. Phys. 2001, 114, 48.
58. Moore, C.E. Atomic Energy Levels, U.S. National Bureau of Standards Circular; Vol. 37, NBS: Washington D.C., 1971.
59. Grev, R.S.; Janssen, C.L.; Schaefer, H.J. Chem. Phys. 1991, 95, 5128.
60. Bak, K.L.; Jorgensen, P.; Olsen, J.; Helgaker, T.; Gauss, J. Chem. Phys. Lett. 2000, 317, 116.
61. Ruden, T.A.; Helgaker, T.; Jorgensen, P.; Olsen, J. Chem. Phys. Lett. 2003, 371, 62.
62. Denis, P.A. Chem. Phys. Lett. 2003, 382, 65.
63. Flowers, B.A.; Szalay, P.G.; Stanton, J.F.; Kallay, M.; Gauss, J.; Csazsar, A.G. J. Phys. Chem. A 2004, 108, 3195.
64. Denis, P.A. J. Phys. Chem. A 2006, 110, 5887.
65. Ruscic, B.; Pinzon, R.R.; Morton, M.L.; Laszevski, G.V.; Bittner, S.J.; Nijsure, S.G.; Amin, K.A.; Minkoff, M.; Wagner, A.F. J. Phys. Chem. A. 2001, 108, 9979.
66. Ornellas, F.R. J. Chem. Phys. 2007, 126, 204314.
67. Yamada, C.; Butler, J.E.; Kawaguchi, K.; Kanamori, H.; Hirota, E. J. Mol. Spectrosc. 1986, 116, 108.
68. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Montgomery, Jr., J.A.; Vreven, T.; Kudin, K.N.; Burant, J.C. et al., Gaussian 03, Revision C.02, Gaussian, Inc.:Wallingford CT, 2004.
69. Stanton, J.F.; Gauss, J.; Watts, J.D.; Nooijen, M.; Oliphant, N.; Perera, S.A.; Szalay, P.G.; Lauderdale, W.J.; Kucharski, S.A.; Gwaltney, S.R. et al., Integral Packages Included areVMOL (Almlöf, J. andTaylor, P.R.);
70. VPROPS (Taylor, P.R.)
71. ABACUS; (Helgaker, T.; Jensen, H.J. Aa.; Jørgensen, P.; Olsen, J.; Taylor, P.R.).
72. ACESII Release 3.0, September 13, 1998, a program product of the Quantum Theory Poject, University of Florida, Gainesville,FL, 32611.
73. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 7/30/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy.The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
74. Czaszar, A.G.; Leninger, M.; Burcat, A. J. Phys. Chem. A. 2003, 107, 2061.
75. Peebles, L.R.; Marshall, P.J. Chem. Phys. 2002, 117, 3132.
76. Nicovich, J.M.; Kreutter, K.D.; van Dijk C.A.; Wine, P.H. J. Phys. Chem. 1992, 96, 2518.
77. Nourbakhsh, S.; Norwood, K.; Yin, H.-M.; Liao, C.-L.; Ng, C.Y. J. Chem. Phys. 1991, 95, 946.
78. Traeger, J.C. Org. Mass. Spectrom. 1984, 19, 514.
79. Hwang, R.J.; Benson, S.W. Int. J. Chem. Kinet. 1977, 11, 579.
80. Huber, K.P.; Herzberg, G. Constants of Diatomic Molecules, Von Nostrand, Reinhold: NewYork, 1979.
81. Chase, M.W., Jr., NIST-JANAF Thermochemical Tables Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9 1998, 1-1951.
82. Gurvich, L.V.; Veyts, I.V.; Alcock, C.B. Thermodynamic Properties of Individual Substances, 4th ed. Hemisphere: New York, 1989, Vol. 1, Parts 1 and 2.
83. Peebles, L.R.; Marshall, P. Chem. Phys. Lett. 2002, 366, 520.
84. Lodders, K.J. Phys. Ref. Data 2004, 33, 357.
85. Bauschlicher, C.W.; Ricca, A. J. Phys. Chem. A 1998, 102, 4722.
86. Irikura, K.K. J. Chem. Phys. 1995, 102, 5357.
87. Chin, C.-H.; Mebel, A.; Hwang, D.-Y. J. Phys. Chem. A 2004, 108, 473.
88. Yang, X.; Boggs, J.E. Chem. Phys. Lett. 2005, 410, 269.
89. Peterson, K.A.; Lyons, J.R.; Francisco, J.S. J. Chem. Phys. 2007, 125, 084314.
90. Chattopadhyay, S.; Chattopadhyay, A.; Das, K.K. J. Phys. Chem. A 2002, 106, 833.
91. Baushclicher, C.W.; Partridge, H. Chem. Phys. Lett. 1995, 240, 533.
92. Martin, J.M.L. J. Chem. Phys. 1998, 108, 2791.
93. Denis P.A. J. Chem. Theory Comput. 2005, 1, 900.
94. Lias S.G.; Bartness, J.E.; Liebman, J.F.; Holmes, J.L.; Levin, R.D.; Mallard, W.G. J. Phys. Chem. Ref. Data 1988, 17 (Suppl. 1).
95. Lo, W.-J.; Chen, H.-F.; Chou, P.-H.; Lee, Y.-P. J. Chem. Phys. 2004, 121, 12371.
96. Davidson, F.E.; Clemo, A.R.; Duncan, D.L.; Browet, R.J.; Hobson, J.H.; Grice, R. Mol. Phys. 1985, 46, 33.
97. Balucani, N.; Casavecchia, P.; Stranges, D.; Volpi, G.G. Chem. Phys. Lett. 1993, 211, 469.
98. Balucani, N.; Stranges, D.; Casavecchia, P.; Volpi, G.G. J. Chem. Phys. 2004, 120, 9571.
99. Xantheas, S.S.; Dunning, T.H. J. Phys. Chem. 1993, 97, 6616.
100. Wilson, C.; Hirst, D.M.; J. Chem. Soc. Faraday Trans. 1994, 90, 3051.
101. O'Hair, R.A.J.; DePuy, C.H.; Bierbaum, V.M. J. Phys. Chem. 1993, 97, 7955.
102. Denis, P.A. Chem. Phys. Lett. 2006, 422, 434.
103. Decker, B.K.; Adams, N.G.; Babcock, L.M. Int. J. Mass. Spec. 1999, 727, 185-187.
104. Denis, P.A.; Ventura, O.N.; Mai, H.T.; Nguyen, M.T. J. Phys. Chem. A 2004, 108, 5073.
105. Robertson, E.G.; Thompson, C.D.; Lucie, S.; McNaughton, D. Phys. Chem. Chem. Phys. 2005, 7, 483.
106. Einfeld, T.S.; Maul, C.; Gericke, K.-H.; Chichinin, A. J. Chem. Phys. 2002, 117, 4214.
107. Roy, M.; McMahon, T.B. Org. Mass Spectrom. 1982, 8, 392-395.
108. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1993, 98, 2568-2579.
109. Prascher, B.P.; Wilson, A.K. J. Mol. Struct. Theochem. 2007, 814, 1.
110. Kraka, E.; He, Y.; Cremer, D. J. Phys. Chem. A 2001, 105, 3269.
111. Feller, D.; Dixon, D.A. J. Phys. Chem. A 2004, 107, 9641.
112. Francisco, J.S. J. Chem. Phys. 2007, 126, 214301.
113. Slagle, I.R.; Baiocchi, F.; Gutman, D. J. Phys. Chem. 1978, 82, 1333.
114. Esseffar, M.; Mo, O.; Yañez, M. J. Chem. Phys. 1994, 101, 128.