Density functional computational thermochemistry: Determination of the enthalpy of formation of methanethial-S,S-dioxide (sulfene)

Journal of Physical Chemistry A

Volumn 107, Issue 4, 2003, Pages 518-521

  Ventura, Oscar N ^a   Kieninger, Martina ^a   Denis, Pablo A ^a  

^a UNIVERSIDAD DE LA REPÚBLICA   (Uruguay)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL THERMOCHEMISTRY; METHANETHIAL DIOXIDE;

ENTHALPY; ISOMERIZATION; MATHEMATICAL MODELS; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION;

ORGANIC COMPOUNDS;

EID: 0037473093     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021661g     Document Type: Article

References (52)

1. Lee, T. J.; Scuseria, G. E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed., Kluwer: Dordrecht, The Netherlands, 1995; p 47.
2. Burke, K.; Perdew, J. P.; Levy, M. Modern Density Functional Theory: A Tool for Chemistry; Seminario, J. M., Politzer, P., Eds., Elsevier: Amsterdam, 1994.
3. Chemical Applications of Density Functional Theory; Laird, B. B., Roos, R. B., Ziegler, T., Eds.; ACS Symposium Series 629; American Chemical Society: Washington, DC, 1996.
4. Recent Advances in Density Functional Methods; Chong, D. P.; Ed.; World Scientific: London, 1995 (part I)
5. Recent Advances in Density Functional Methods; Chong, D. P.; Ed.; World Scientific: London, 1997 (part II).
6. Ventura, O. N.; Kieninger, M. Chem. Phys. Lett. 1995, 245, 488.
7. Ventura, O. N.; Kieninger, M.; Irving, K. Adv. Quantum Chem. 1997, 28, 293.
8. Kieninger, M.; Segovia, M.; Ventura, O. N. Chem. Phys. Lett. 1998, 287, 597.
9. Ventura, O. N.; Kieninger, M.; Cachau, R. E. J. Phys. Chem. A 1999, 103, 147.
10. Ventura, O. N.; Cachau, R. E.; Kieninger, M. Chem. Phys. Lett. 1999, 301, 331.
11. Denis, P. A.; Ventura, O. N. Int. J. Quantum Chem. 2000, 80, 439.
12. Ventura, O. N.; Kieninger, M.; Cachau, R. E.; Suhai, S. Chem. Phys. Lett. 2000, 329, 145.
13. Denis, P. A.; Ventura, O. N. Chem. Phys. Lett. 2001, 344, 221.
14. Ventura, O. N.; Kieninger, M.; Denis, P. A.; Cachau, R. E. J. Phys. Chem. A 2001, 105, 9912.
15. Zwanenburg, B. Recl. Trav. Chim. Pays-Bas 1982, 101, 1.
16. Block, E.; Penn, R. E.; Olson, R. J.; Sherwin, P. F. J. Am. Chem. Soc. 1976, 98, 1264.
17. Block, E.; Bock, H.; Mohmand, S.; Rosmus, P.; Solouki, B. Angew. Chem. 1976, 88, 380.
18. Block, E.; Corey, E. R.; Penn, R. E.; Renken, T. L.; Sherwin, P. F.; Bock, H.; Hirabayashi, T.; Mohmand, S.; Solouki, B. J. Am. Chem. Soc. 1982, 104, 3119.
19. Bouchoux, G.; Salpin, J.-Y. J. Am. Chem. Soc. 1996, 118, 6516.
20. Bouchoux, G.; Salpin, J.-Y. Rapid Commun. Mass Spectrom. 1999, 13, 932.
21. Zha, Q.; Nishimura, T.; Meisels, G. G. Int. J. Mass Spectrom. Ion Processes 1988, 83, 1.
22. Ruttink, P. J. A.; Burgers, P. C.; Francis, J. T.; Terlouw, J. K. J. Phys. Chem. 1996, 100, 9694.
23. Bouchoux, G.; Le, H. T.; Nguyen, M. T. J. Phys. Chem. A 2001, 105, 11128.
24. Benson, S. W. Chem. Rev. 1978, 78, 23.
25. Ruttink, P. J. A.; Burgers, P. C.; Trikoupis, M. A.; Terlouw, J. K. Chem. Phys. Lett. 2000, 329, 145.
26. Heydorn, L. N.; Ling, Y.; De Oliveira, G.; Martin, J. M. L.; Lifshitz, C.; Terlouw, J. K. Z. Phys. Chem. (Munich) 2001, 215, 141.
27. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822.
28. Ventura, O. N.; Kieninger, M.; Denis, P. A.; Cachau, R. E. Chem. Phys. Lett. 2002, 355, 207-213.
29. Manoharan, M.; Venuvanalingam P Int. J. Quantum Chem. 1998, 66, 309.
30. (a) Lyashchuk, S. N. Russ. J. Org. Chem. 2000, 37, 202.
31. (b) Lyashchuk, S. N.; Kozhevina, L. I.; Skrypnik, Y. G. Zh. Org. Khim. 1999, 35, 25.
32. (c) Lyashchuk, S. I.; Skrypnik, Y. G.; Bezrodnyi, V. P. Zh. Org. Khim. 1997, 33, 1032.
33. (a) Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.; J. Chem. Ref. Data 1998, 9, 1.
34. (b) NIST Chemistry WebBook; NIST Standard Reference Database 69, July 2001 Release (http://webbook.nist-.gov/chemistry)
35. (c) Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1993, 98, 2568.
36. (d) Masuda, N.; Nagano, Y.; Sakiyama, M. J. Chem. Thermodyn. 1994, 26, 971.
37. (e) Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press: New York, 1970.
38. (f) Mackle, H.; O'Hare, P. A. G. Trans. Faraday Soc. 1961, 57, 2219.
39. (a) Gurvich, L. V.; Iorish, V. S.; Chekhovskoy, D. V.; Yungman, V. S. IVTANTHERMO: A Thermodynamic Database and Software System for the Personal Computer, User's Guide. CRC Press: Boca Raton, FL, 1993.
40. (b) Gurvich, L. V.; Veyts, I. V.; Medvedev, V. A. In Thermodynamic Properties of Individual Substances, 4th ed.; Gurvich, L.V., Veyts, I. V., Alcock, C. B., Eds.; Hemisphere Publishing Corporation, CRC Press: New York, Boca Raton, FL, 1989-1994; Vols. I-III.
41. (c) Handbook of Thermochemical Data; University of Moscow, (http://www.chem.msu.su:8081/rus/handbook/ivtan/)
42. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
43. Becke, A. D. Phys. Rev. B 1988, 38, 3098.
44. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
45. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
46. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
47. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
48. Dunning, T. H., Jr. J. Chem. Phys 1989, 90, 1007.
49. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
50. Woon, D. E.; Dunning, T. H., Jr. Chem. Phys. 1993, 98, 1358.
51. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 2975.
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; 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. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.