Mechanism and kinetics of electrochemical reduction of tert-butyl bromide molecule - Improvement of theoretical model

Electrochimica Acta

Volumn 134, Issue , 2014, Pages 363-370

  Ignaczak, Anna ^a   Schmickler, Wolfgang ^b  

^a UNIVERSITY OF LODZ   (Poland)

^b UNIVERSITY OF ULM   (Germany)

Author keywords

Dissociative electron transfer; MD simulations; Reduction of tert butyl bromide; Saddle point avoidance; Transfer coefficient

Indexed keywords

ACTIVATION ENERGY; DIMETHYL SULFOXIDE; DISSOCIATION; MOLECULES; NEGATIVE IONS; QUANTUM CHEMISTRY; RATE CONSTANTS;

DISSOCIATIVE ELECTRON TRANSFERS; ELECTROCHEMICAL REDUCTIONS; MD SIMULATION; MECHANISM AND KINETICS; POTENTIAL ENERGY PROFILES; SADDLE POINT; SOLVENT REORGANIZATION ENERGY; TRANSFER COEFFICIENT;

ELECTROLYTIC REDUCTION;

EID: 84901253336     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2014.04.166     Document Type: Article

References (34)

1. A. Ignaczak, and W. Schmickler Electrochim. Acta 55 2010 2442
2. A. Ignaczak Electrochim. Acta 56 2011 6305
3. C.P. Andrieux, I. Gallardo, J.-M. Savéant, and K.-B. Su J. Am. Chem. Soc. 108 1986 638
4. C.P. Andrieux, J.-M. Savéant, and K.-B. Su J. Phys. Chem. Soc. 90 1986 3815
5. J.-M. Savéant J. Am. Chem. Soc. 109 1987 6788
6. J. Bertran, I. Gallardo, M. Moreno, and J.-M. Savéant J. Am. Chem. Soc. 114 1992 9576
7. J.-M. Savéant J. Am. Chem. Soc. 114 1992 10595
8. C.P. Andrieux, J.-M. Savéant, and C. Tardy J. Am. Chem. Soc. 120 1998 4167
9. A. Ignaczak J. Chem. Theory Comput. 9 2013 4304
10. A. Ignaczak, and W. Schmickler Chem. Phys. 278 2002 147
11. A. Ignaczak Electrochim. Acta 55 2010 3650
12. M.T.M. Koper, and G.A. Voth Chem. Phys. Lett. 282 1998 100
13. W. Schmickler J. Electroanal. Chem. 204 1986 31
14. B.E. Conway J. Solution Chem. 7 1978 721
15. Y. Marcus J. Chem. Soc. Faraday Trans. 87 1991 2995
16. Y. Marcus, M.J. Kamlet, and R.W. Taft J. Phys. Chem. 92 1988 3613
17. W.R. Fawcett J. Phys. Chem. B 103 1999 11181
18. A.D. Becke J. Chem. Phys. 104 1996 1040
19. C. Adamo, and V. Barone Chem. Phys. Lett. 274 1997 242
20. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
21. B. Miehlich, A. Savin, H. Stoll, and H. Preuss Chem. Phys. Lett. 157 1989 200
22. Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G., Scalmani, V., Barone, B., Mennucci, G. A. Petersson, H., Nakatsuji, M., Caricato, X., Li, H. P. Hratchian, A. F. Izmaylov, J., Bloino, G., Zheng, J. L. Sonnenberg, M., Hada, M., Ehara, K., Toyota, R., Fukuda, J., Hasegawa, M., Ishida, T., Nakajima, Y., Honda, O., Kitao, H., Nakai, T., Vreven, J. A. Montgomery, Jr., J. E. Peralta, F., Ogliaro, M., Bearpark, J. J. Heyd, E., Brothers, K. N. Kudin, V. N. Staroverov, R., Kobayashi, J., Normand, K., Raghavachari, A., Rendell, J. C. Burant, S. S. Iyengar, J., Tomasi, M., Cossi, N., Rega, J. M. Millam, M., Klene, J. E. Knox, J. B. Cross, V., Bakken, C., Adamo, J., Jaramillo, R., Gomperts, R. E. Stratmann, O., Yazyev, A. J. Austin, R., Cammi, C., Pomelli, J. W. Ochterski, R. L. Martin, K., Morokuma, V. G. Zakrzewski, G. A. Voth, P., Salvador, J. J. Dannenberg, S., Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
23. S.M. Kast, K. Nicklas, H.-J. Bär, and J. Brickmann J. Chem. Phys. 100 1994 566
24. S.M. Kast, and J. Brickmann J. Chem. Phys. 104 1996 3732
25. R.M. Whitnell, K.R. Wilson, and J.T. Hynes J. Chem. Phys. 96 1992 5354
26. R.K. Murarka, S. Bhattacharyya, R. Biswas, and B. Bagchi J. Chem. Phys. 110 1999 7365
27. A. Bagchi, G. Srinivas, and K. Miyazaki J. Chem. Phys. 115 2001 4195
28. A. Ignaczak, and W. Schmickler Electrochim. Acta 52 2007 5621
29. S.H. Northrup, and J.A. McCammon J. Chem. Phys. 78 1983 987
30. M. Berkowitz, J.D. Morgan, J.A. McCammon, and S.H. Northrup J. Chem. Phys. 79 1983 5563
31. R.S. Larson Physica 137A 1986 295
32. A.M. Berezhkovskii, L.M. Berezhkovskii, and V.Yu. Zitserman Chem. Phys. 130 1989 55
33. A.M. Berezhkovskii, V.Yu. Zitserman, S.-Y. Sheu, D.-Y. Yang, J. Kuo, and S.H. Lin J. Chem. Phys. 107 1997 10539
34. E.D. German, A.M. Kuznetsov, and V.A. Tikhomirov J. Electroanal. Chem. 420 1997 235