Theoretical investigation of the reactivity of copper atoms with OCS: Comparison with CS2 and CO2

Journal of Physical Chemistry A

Volumn 109, Issue 35, 2005, Pages 7932-7937

  Dobrogorskaya, Yana ^a,b   Mascetti, Joëlle ^a   Pápai, Imre ^c   Hannachi, Yacine ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; GROUND STATE; INSERTION LOSSES;

COPPER ATOMS; CS INSERTION ROUTE; ENDOTHERMICITY; TRANSITION STRUCTURE;

COPPER;

EID: 25444522495     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052853p     Document Type: Article

References (35)

1. Pandey, K. K. Coord. Chem. Rev. 1995, 140, 37.
2. Pápai, I.; Hannachi, Y.; Gwizdala, S.; Mascetti, J. J. Phys. Chem. A 2002, 106, 4181.
3. Rue, C.; Armentrout, P. B.; Kretzschmar, I.; Schröder, D.; Schwarz, H. J. Phys. Chem. A 2002, 106, 9788.
4. Mascetti, J.; Tranquille, M. J. Phys. Chem. 1988, 92, 2177.
5. Caballol, R.; Sanchez Marcos, E.; Barthelat, J. C. J. Phys. Chem. 1987, 91, 1328.
6. Zhou, M.; Liang, B.; Andrews, L. J. Phys. Chem. A 1999, 103, 2013.
7. Dobrogorskaya, Y.; Mascetti, J.; Pápai, I.; Nemukhin, A.; Hannachi, Y. J. Phys. Chem. A 2003, 107, 2711.
8. 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.; Al-Laham, 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. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
9. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
10. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
11. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
12. Schäfer, A.; Hörn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
13. Wächters, A. J. H. J. Chem. Phys. 1970, 66, 43.
14. Hay, P. J. J. Phys. Chem. 1977, 66, 43.
15. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
16. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
17. See ref 8.
18. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
19. Pople, J. A., Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
20. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
21. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
22. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
23. Chase, M. W., Jr.; Davies, C. A.; Downey, J. R., Jr.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Tables, 3rd ed.; J. Phys. Chem. Ref. Data; 1985; Vol. 14, Suppl. 1.
24. Bauschlicher, C. W.; Maître, P. Theor. Chim. Acta 1995, 90, 189.
25. Lahaye, J. G.; Vanderhaute, R.; Fayt, A. J. Mol. Spectrosc. 1987, 123, 48.
26. Herzberg, G. Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Van Nostrand Reinhold: New York, 1966.
27. CRC Handbook of Chemistry and Physics; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1994.
28. Gibson, D. H. Chem. Rev. 1996, 96, 2063.
29. Mascetti, J.; Gallan, F.; Pápai, I. Coord. Chem. Rev. 1999, 190-192, 557.
30. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. Symp. 1989, 23, 199.
31. Hannachi, Y.; Mascetti, J.; Stirling, A.; Pápai, I. J. Phys. Chem. A 2003, 107, 6708.
32. Pápai, I.; Schubert, G.; Hannachi, Y.; Mascetti, J. J. Phys. Chem. A 2002, 106, 9551.
33. Stirling, A. J. Am. Chem. Soc. 2002, 124, 4058.
34. 2A" ground-state surface is very flat. This is consistent with the CCSD(T) results of Bauschlicher et al.; see ref 34.
35. Bauschlicher, C. W.; Langhoff S. R.; Partridge, H.; Sodupe, M. J. Phys. Chem. 1993, 97, 856.