Ab initio and electrochemical studies on the reductive bond dissociation in haloethanols

Journal of Physical Chemistry B

Volumn 106, Issue 10, 2002, Pages 2625-2633

  Fedurco, Milan ^a   Coppex, Laurence ^a   Augustynski, Jan ^a  

^a UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

REDUCTIVE BOND DISSOCIATION;

CARBON; CHARGE TRANSFER; CHEMICAL BONDS; DISSOCIATION; ELECTROCHEMISTRY; ELECTRODES; ELECTROLYSIS; GAS CHROMATOGRAPHY; GIBBS FREE ENERGY; POLARIZATION; REDUCTION;

ETHANOL;

EID: 0037075489     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013299w     Document Type: Article

References (41)

1. Hori, Y.; Murata, A.; Takahashi, R. J. Chem. Soc. Faraday Trans. 1 1989, 85, 2309.
2. Fedurco, M.; Jorand Sartoretti, C.; Augustynski J. J. Am. Chem. Soc. 1999, 121, 888.
3. Fedurco, M.; Jorand Sartoretti, C.; Augustynski, J. Langmuir 2001, 17, 2380.
4. Fedurco, M.; Jorand Sartoretti, C.; Augustynski, J. J. Phys. Chem. B 2001, 105, 2003.
5. Savéant, J.-M. J. Am. Chem. Soc. 1987, 109, 6788.
6. Cipris, D. J. Appl. Electrochem. 1978, 8, 545.
7. Butler, A.L.; Peters, D.G. J. Electrochem. Soc. 1997, 144, 4212.
8. Cumbo, C.C. Alkanediols by electrochemical coupling of halohydrins 1982. U. S. Patent No. US 4324625.
9. Scott, J.G.; Barteau, M.A. J. Vac. Sci. Technol. A 1997, 15, 1667.
10. Wu, G.; Stacchiola, D.S.; Kaltchev, M.; Tysoe, W.T. Surf. Sci. 2000, 463, 81.
11. Lin, J.-L.; Chiang, C.-M.; Jenks, C.J.; Yang, M.X.; Wentzlaff, T.H.; Bent, B.E. J. Catal. 1994, 147, 250.
12. Bent, B.E. Chem. Rev. 1996, 96, 1361.
13. Smolinski, S.; Sobkowski, J. J. Electroanal. Chem. 1999, 463, 1.
14. Savéant, J.-M. Acc. Chem. Res. 1993, 26, 455.
15. Amovilli, C.; Mennucci, B.J. Phys. Chem. B 1997, 101, 1051.
16. Sapers, S.P.; Hess, W.P. J. Chem. Phys. 1992, 97, 3126.
17. Thomassen, H.; Samdal S.; Hedberg, K.; J. Phys. Chem. 1993, 97, 4004.
18. Buemi, G. J. Chem. Soc. Faraday Trans. 1994, 90, 1211.
19. General description of GAMESS can be found in: Schmidt, M.W., Baldridge, K.K.; Boatz, J.A.; Elbert, S.T.; Gordon, M.S.; Jensen, J.H.; Koseki, S.; Matsunaga, N., Nguyen, K.A.; Su, S.J.; Windus, T.L.; Dupuis, M.; Montgomery, J.A. J. Comput. Chem. 1993, 14, 1347. All the ab initio calculations and solvation modelling studies were performed on a 667 MHz PC (Pentium III, 128 Mb RAM) using Gamess(US) (Version 6.0, compiled 01-07-2000 by Alex. A. Granovsky).
20. Scott, A.P.; Radom, L. J. Phys. Chem. 1996, 100, 16 502.
21. Savéant, J.-M. J. Phys. Chem. 1994, 98, 3716.
22. Espinosa-García, J. Chem. Phys. Lett. 1997, 278, 209.
23. CRC Handbook of Chemistry and Physics; 76th ed., Lide, D.R.; Frederikse, H.P.R., Eds., CRC Press: Boca Raton, FL, 1995.
24. Easton, R.E.; Giesen, D.J.; Welch, A.; Cramer, C.J.; Truhlar, D.G. Theor. Chim. Acta, in press (available at EMSL Basis Set Library).
25. Li, J.; Hawkins, G.D.; Cramer, C.J.; Truhlar, D.G. Chem. Phys. Lett. 1998, 288, 293.
26. Zhu, T.; Li, J.; Hawkins, G.D.; Cramer, C.J.; Truhlar, D.G. J. Chem. Phys. 1998, 109, 9117.
27. Hawkins, G.D.; Cramer, C.J.; Truhlar, D.G. J. Phys. Chem. B 1998, 102, 3257.
28. Cramer, C.J.; Truhlar, D.G. Chem. Rev. 1999, 99, 2161.
29. Li, J.; Zhu, T.; Cramer, C.J.; Truhlar, D.G. J. Phys. Chem. A 2000, 104, 2178.
30. Antigona CV simulation software package was kindly provided to us by Dr. L. Mottier (University of Bologna, Italy).
31. Fedurco, M.; Angustynski, J., manuscript in preparation.
32. Curtiss, L.A.; Lucas, D.J.; Popple, J.A. J. Chem. Phys. 1995, 102, 3292.
33. Sosa, C.; Schlegel, H.B. J. Am. Chem. Soc. 1987, 109, 4193.
34. Sosa, C.; Schlegel, H.B. J. Am. Chem. Soc. 1987, 109, 7007.
35. Zhou, X.L.-; White, J.M. Surf. Sci. 1991, 241, 259.
36. Stevenson, K.J.; Gao, X.; Hatchett, D.W.; White, H.S. J. Electroanal. Chem. 1998, 447, 43.
37. Newton, M.D.; Sutin, N. Ann. Rev. Phys. Chem. 1984, 35, 437.
38. Solution Raman spectra for 25 mM 2-iodoethanol and one of the reaction products, namely, ethanol, formed during the bulk electrolysis of haloethanol on a polycrystailine Cu electrode (-0.90 V, 200 rain) were obtained using a confocal Labram I microscope (air cooled CCD detector, 20 mW HeNe 628.2 nm laser) in the backscattering geometry.
39. East, A.L.L.; Radom, L. J. Chem. Phys. 1997, 106, 6655.
40. Paddison, S.J.; Tschuikow-Roux, E. J. Phys. Chem. A 1998, 102, 6191.
41. Paddison, S.J., Tschuikow-Roux, E. Int. J. Thermophysics 1998, 19, 719.