Ab initio study of the oxidation of CH3SH to CH 3SSCH3

Theoretical Chemistry Accounts

Volumn 112, Issue 2, 2004, Pages 95-105

  Benassi, Rois ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

Ab initio molecular orbital methods; Model chemistry; Reaction pathway; Sulfur oxidation

Indexed keywords

DISULFIDE; METHANETHIOL;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION; GEOMETRY; KINETICS; OXIDATION; QUANTITATIVE ANALYSIS; THEORETICAL MODEL; THERMODYNAMICS;

EID: 2542472251     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0570-7     Document Type: Article

References (36)

1. Beck-Speier I, Leuschel L, Luippold G, Maier KL (1988) FEBS Lett 227:1-4
2. Vogt W (1995) Free Radical Biol Med 18:93-105
3. Capaldo K, Corbett JJ, Kasibhatla P, Fischbeck P, Pandis SN (l999) Nature 400:743-746
4. Bahenemann D (1990) In: Chatgilialoglu C, Asmus K-D (eds) Sulfur-centered reactive intermediates in chemistry and biology, NATO ASI Series 197. Plenum Press, New York, pp 103-120
5. Stryer L (1988) Biochemistry, 3rd edn. Freeman, New York
6. Osvald AA, Wallace TJ (1966) In: Kharasch N, Meyers CY (eds) The chemistry of organic sulfur compounds, vol 2. Pergamon Press, New York
7. Ohno A, Oae S (1977) In: Oae S (ed) Organic chemistry of sulfur. Plenum Press, New York
8. Chen CJ, Bozzelli JW (2000) J Am Chem Soc 104:4997-5012
9. Yamada T, Bozzelli JW, Lay TH (2000) Int J Chem Kinet 32:435-452
10. Chen CJ, Bozzelli JW (2000) J Phys Chem A 104:9715-9732
11. Somnitz H, Zellner R (2000) Phys Chem Chem Phys 2:1899-1905
12. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA (1995) Gaussian 94 Revision D3. Gaussian Inc, Pittsburgh, PA
13. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain M, Farkas CO, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala P, Cui YQ, Morokuma KD, Malick K, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin LR, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98 revision,7. Gaussian Inc, Pittsburgh, PA
14. Montgomery JA Jr, Frisch MJ, Ochterski JW, Petersson GA (2000) J Chem Phys 112:6532
15. Benassi R, Taddei F (2000) J Comput Chem 21:1405; Benassi R (2001)Theor Chem Acc 106:259-263
16. Benassi R, Taddei F (2000) J Comput Chem 21:1405; Benassi R (2001)Theor Chem Acc 106:259-263
17. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) J Chem Phys 94:7221
18. Curtiss LA, Raghavachari K, Pople JA (1993) J Chem Phys 98:1293 Curtiss LA, Raghavachari K, Redfren PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764; Curtiss LA, Redfren PC, Raghavachari K, Rassolov V, Pople JA (1998) J Chem Phys 110:7764; Baboul AG, Curtiss LA, Redfren PC, Raghavachari K (1999) J Chem Phys 110:7650, Curtiss LA, Redfren PC, Raghavachari K, Pople JA (1999) Chem Phys Lett 313:600
19. Curtiss LA, Raghavachari K, Pople JA (1993) J Chem Phys 98:1293 Curtiss LA, Raghavachari K, Redfren PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764; Curtiss LA, Redfren PC, Raghavachari K, Rassolov V, Pople JA (1998) J Chem Phys 110:7764; Baboul AG, Curtiss LA, Redfren PC, Raghavachari K (1999) J Chem Phys 110:7650, Curtiss LA, Redfren PC, Raghavachari K, Pople JA (1999) Chem Phys Lett 313:600
20. Curtiss LA, Raghavachari K, Pople JA (1993) J Chem Phys 98:1293 Curtiss LA, Raghavachari K, Redfren PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764; Curtiss LA, Redfren PC, Raghavachari K, Rassolov V, Pople JA (1998) J Chem Phys 110:7764; Baboul AG, Curtiss LA, Redfren PC, Raghavachari K (1999) J Chem Phys 110:7650, Curtiss LA, Redfren PC, Raghavachari K, Pople JA (1999) Chem Phys Lett 313:600
21. Curtiss LA, Raghavachari K, Pople JA (1993) J Chem Phys 98:1293 Curtiss LA, Raghavachari K, Redfren PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764; Curtiss LA, Redfren PC, Raghavachari K, Rassolov V, Pople JA (1998) J Chem Phys 110:7764; Baboul AG, Curtiss LA, Redfren PC, Raghavachari K (1999) J Chem Phys 110:7650, Curtiss LA, Redfren PC, Raghavachari K, Pople JA (1999) Chem Phys Lett 313:600
22. Curtiss LA, Raghavachari K, Pople JA (1993) J Chem Phys 98:1293 Curtiss LA, Raghavachari K, Redfren PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764; Curtiss LA, Redfren PC, Raghavachari K, Rassolov V, Pople JA (1998) J Chem Phys 110:7764; Baboul AG, Curtiss LA, Redfren PC, Raghavachari K (1999) J Chem Phys 110:7650, Curtiss LA, Redfren PC, Raghavachari K, Pople JA (1999) Chem Phys Lett 313:600
23. Steinfeld JI, Franciso JS, Hase WL (1989) Chemical kinetics and dynamics. Prentice Hall, New York
24. Wigner EP (1932) Z Phys Chem B19:203
25. Chase MW Jr, Davies CA, Doweney JR Jr, Frurip DJ, McDonald RA, Syverd NJ (1985) J Phys Chem Reference Data 14, Suppl 1;
26. Mallard WG Linstrom PJ (1998) In: NIST Chemistry WebBook, Natl Inst Stand Technol, MD
27. Nicolaides A, Radom L (1996) Mol Phys 88:759
28. Stewart R (1987) The proton: applications to organic chemistry. Academic Press, New York
29. Zahradník R, Hess BA Jr (1991) J Mol Struct (Theochem) 230:387
30. Cao HZ, Allavena M, Tapia O, Evleth EM (1985) J Phys Chem 89:1581
31. Benassi R, Fiandri LG, Taddei F (1995) J Org Chem 60:5855
32. Gonzalez C, Schlegel HB (1989) J Chem Phys 90:2154;
33. Gonzalez C, Schlegel HB (1990) J Phys Chem 94:5523
34. Benassi R, Taddei F (1993) Chem Phys Lett 204:595
35. Tyndall GS, Ravishankara AR (1991) J Chem Kinet 23:83
36. Wilson C, Hirst DM (1995) J Chem Soc Faraday Trans 91:3783-3785