An ab initio MO study of the gas-phase reactions 2 SF2 → FS-SF3 → S=SF4 - Molecular structures, reaction enthalpies and activation energies

European Journal of Inorganic Chemistry

Volumn , Issue 10, 2001, Pages 2543-2548

  Steudel, Yana ^a   Steudel, Ralf ^b   Wong, Ming Wah ^c   Lentz, Dieter ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^c NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

1,2 Shift; Ab initio calculations; Dimerizations; Reaction mechanisms; Structures; Sulfur fluorides; Transition states

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; ENTHALPY; FLUORINE COMPOUNDS; GASES; MOLYBDENUM; PHASE INTERFACES;

1,2-SHIFT; AB INITIO CALCULATIONS; AB INITIO MO; AB INITIO MO CALCULATION; DIMERIZATIONS; GAS-PHASE REACTIONS; MP2 LEVELS; REACTION ENTHALPIES; REACTION MECHANISM; TRANSITION STATE;

DIMERIZATION;

FLUORIDE; SULFUR DERIVATIVE;

ARTICLE; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; DIMERIZATION; ENTHALPY; INORGANIC CHEMISTRY; PHASE TRANSITION;

EID: 0034790739     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/1099-0682(200109)2001:10<2543::AID-EJIC2543>3.0.CO;2-6     Document Type: Article

References (29)

1. Reviews on sulfur fluorides: [1a] M. Schmidt, W. Siebert, in: Comprehensive Inorganic Chemistry, Vol. 2 (Eds.: J. C. Bailar, H. J. Emeléus, R. Nyholm, A. F. Trotman-Dickenson), Pergamon, Oxford, 1973, p. 795-933.
2. [1b] F. Seel, Adv. Inorg. Chem. Radiochem. 1974, 16, 297-333.
3. [1c] H. L. Roberts, in: Inorganic Sulfur Chemistry (Ed.: G. Nickless), Elsevier, Amsterdam, 1968, p.419.
4. [1d] S. P. von Halasz, O. Glemser, in: Sulfur in Organic and Inorganic Chemistry (Ed.: A. Senning), Vol. 1, Dekker, New York, 1971, p. 209.
5. [1e] Gmelins Handbuch der Anorganischen Chemie, Schwefel B3, Springer, Berlin, 1963, p. 1698.
6. 3SSSF see ref.[6]
7. [2a] F. Seel; R. Budenz, W. Gombler, H. Seiter, Z. Anorg. Allg. Chem. 1971, 380, 262.
8. [2b] K.-P. Wanczek, C. Bliefert, R. Budenz, Z. Naturforsch., Teil A 1975, 30, 1156.
9. Ullmann's Encyclopedia of Industrial Chemistry, Vol. A11, VCH, Weinheim, 1988, p. 337.
10. [4a] F. Seel, R. Budenz, W. Gombler, Chem. Ber. 1970, 103, 1701.
11. [4b] F. Seel, R. Budenz, K.-P. Wanczek, Chem. Ber. 1970, 103, 3946.
12. W. Gombler, A. Haas, H. Willner, Z. Anorg. Allg. Chem. 1980, 469, 135-148.
13. H. Willner, Z. Anorg. Allg. Chem. 1984, 514, 171-178.
14. [7a] Y. Endo, S. Saito, E. Hirota, J. Mol. Spectrosc. 1979, 77, 222.
15. See also: [7b] D. R. Johnson, F. X. Powell, Science 1969, 164, 950.
16. [7c] W. H. Kirchhoff, D. R. Johnson, F. X. Powell, J. Mol. Spectrosc. 1973, 48, 157.
17. A. Haas, H. Willner, Z. Anorg. Allg. Chem. 1980, 462, 57-60.
18. M. V. Carlowitz, H. Oberhammer, H. Willner, J. E. Boggs, J. Mol. Struct. 1983, 100, 161.
19. W. Gombler, J. Schaebs, H. Willner, Inorg. Chem. 1990, 29, 2697-2698.
20. A. N. Taha, N. S. True, C. B. LeMaster, C. L. LeMaster, S. M. Neugebauer-Crawford, J. Phys. Chem. A 2000, 104, 3341-3348.
21. Gaussian 98 (Revision A.7), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B.. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
22. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, J. A. Pople, J. Chem. Phys. 1999, 110, 4703-4709.
23. A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899.
24. [15a] R. J. Gillespie, E. A. Robinson, Angew. Chem. 1996, 108, 539-560;
25. Angew. Chem. Int. Ed. Engl. 1996, 35, 477-494.
26. [15b] R. Steudel, Chemie der Nichtmetalle, 2. Aufl., deGruyter, Berlin 1998, p. 74-85.
27. G. Gundersen, K. Hedberg, J. Chem. Phys. 1969, 68, 3548.
28. For a review on the properties of sulfur-sulfur bonds see: R. Steudel, Angew. Chem. 1975, 87, 683-692;
29. Angew. Chent. Int. Ed. Engl. 1975, 14, 655-664.