Experimental and density functional theory study of the vibrational properties of 2-mercaptobenzimidazole in interaction with gold

Journal of Physical Chemistry A

Volumn 110, Issue 39, 2006, Pages 11346-11352

  Doneux, Th ^a   Tielens, F ^b   Geerlings, P ^c   Buess Herman, Cl ^a  

^a UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

^b SORBONNE UNIVERSITÉ   (France)

^c VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GOLD; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; REACTION KINETICS; SULFUR;

GOLD-MBI COMPOUNDS; MERCAPTOBENZIMIDAZOLE (MBI); NEGATIVE CHARGE; VIBRATIONAL PROPERTIES;

ALCOHOLS;

EID: 33750290743     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061582v     Document Type: Article

References (43)

1. Stole, S. M.; Popenoe, D. D.; Porter, M. D. Infrared Spectroelectrochemistry: a probe of the molecular architecture of the electrochemical interface. In Electrochemical Interfaces: Modern techniques for in-situ interface characterization; Abruna, H. D., Ed.; VCH: New York, 1992; p 339.
2. Hoon-Khosla, M.; Fawcett, W. R.; Goddard, J. D.; Tian, W.-Q.; Lipkowski, J. Langmuir 2000, 16, 2356.
3. Li, N.; Zamlynny, V.; Lipkowski, J.; Henglein, F.; Pettinger, B. J. Electroanal. Chem. 2002, 524-525, 43.
4. Doneux, T.; Buess-Herrnan, C.; Lipkowski, J. J. Electroanal. Chem. 2004, 564, 65.
5. Doneux, T.; Buess-Herman, C.; Hosseini, M. G.; Nichols, R. J.; Lipkowski, J. Electrochim. Acta 2005, 50, 4275.
6. Alcolea Palafox, M.; Rastogi, V. K.; Tanwar, R. P.; Mittal, L. Spectrochim. Acta, Part A 2003, 59, 2473.
7. Ramondo, F.; Pieretti, A.; Gontrani, L.; Bencivenni, L. Chem. Phys. 2001, 277, 293.
8. Böhlig, H.; Ackermann, M.; Billes, F.; Kudra, M. Spectrochim. Acta, Part A 1999, 55, 2635.
9. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
10. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, Germany, 2000.
11. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
12. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
13. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
14. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
15. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
16. Tielens, F.; Saeys, M.; Tourwé, E.; Marin, G. B.; Hubin, A.; Geerlings, P. J. Phys. Chem. A 2002, 106, 1450.
17. Blajiev, O.; Hubin, A.; Tielens, F.; Geerlings, P. J. Raman Spectrosc. 2003, 34, 295.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AlLaham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian98; Gaussian, Inc.: Pittsburgh, PA, 1998.
19. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Mol. Phys. 1995, 86, 1437.
20. De Proft, F.; Martin, J. M. L.; Geerlings, P. Chem. Phys. Lett. 1996, 250, 393.
21. Form, G. R.; Raper, E. S.; Downie, T. C. Acta Crystallogr., Sect. B 1976, B32, 345.
22. Murty, V. V. S.; Murty, B. V. R. Z. Kristallogr. 1979, 148, 161.
23. Ravikumar, K.; Mohan, K. C.; Bidyasagar, M.; Swamy, G. Y. S. K. J. Chem. Crystallog. 1995, 25, 325.
24. Açikkalp, E.; Yildiz, K.; Yarligan, S.; Ogretir, C. J. Mol. Struct. (THEOCHEM) 2001, 536, 155.
25. Szafran, M.; Koput, J.; Dega-Szafran, Z.; Pankowski, M. J. Mol. Struct. 2002, 614, 97.
26. Cumper, C. W. N.; Pickering, G. D. J. Chem. Soc., Perkin Trans. 2 1972, 14, 2045.
27. Devillanova, F. A.; Verani, G. Aust. J. Chem. 1980, 33, 279.
28. Bigotto, A. Spectrosc. Lett. 1991, 24, 69.
29. Periandy, B.; Mohan, S. Asian J. Chem. 1996, 8, 707.
30. Harrison, D.; Ralph, J. T. J. Chem. Soc. B 1967, 14.
31. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093.
32. Kalincsak, F.; Pongor, G. Spectrochim. Acta A 2002, 58, 999.
33. Schrader, B. Infrared and Raman Spectroscopy. Method and Applications; VCH: Weinheim, Germany, 1995.
34. Rao, C. N. R.; Venkataraghavan, R. Spectrochim. Acta 1962, 18, 541.
35. Perrin, F. X.; Pagetti, J. Corros. Sci. 1998, 40, 1647.
36. Handbook of Chemistry and Physics, 70th ed.; CRC Press: Boca Raton, FL, 1989.
37. Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithaca, NY, 1960.
38. Whelan, C. M.; Smyth, M. R.; Barnes, C. J.; Brown, N. M. D.; Anderson, C. A. Appl. Surf. Sci. 1998, 134, 144.
39. Uson, R.; Laguna, A.; Jimenez, J.; Gomez, M.; Sainz, A. J. Chem. Soc., Dalton Trans. 1990, 3457.
40. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533.
41. Pearson, R. G. Inorg. Chim. Acta 1995, 240, 93.
42. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
43. De Proft, F.; Martin, J. M. L.; Geerlings, P. Chem. Phys. Lett. 1996, 256, 400.