Theoretical study of M+ - CO2 and OM+CO systems for first transition row metal atoms

Journal of Physical Chemistry A

Volumn 101, Issue 42, 1997, Pages 7854-7859

  Sodupe, M ^a   Branchadell, V ^a   Rosi, M ^b,c   Bauschlicher Jr , C W ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b NASA AMES RESEARCH CENTER   (United States)

^c UNIVERSITY OF PERUGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CARBON MONOXIDE; CHEMICAL BONDS; COORDINATION REACTIONS; ELECTROSTATICS; IONS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; SCANDIUM; TITANIUM; VANADIUM;

BECKE LEE YANG PARR DENSITY FUNCTIONAL METHOD; INSERTION REACTION;

CARBON DIOXIDE;

EID: 0031249320     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9711252     Document Type: Article

References (62)

1. Behr, A. Carbon Dioxide Activation by Metal Complexes; VCH Publ.: New York, 1988.
2. Palmer, D. A.; van Eldik, R. Chem. Rev. 1983, 83, 651.
3. Gibson, D. H. Chem. Rev. 1996, 96, 2063.
4. Solymosi, F. J. Mol. Catal. 1991, 65, 337.
5. Sievers, M. R.; Armentrout, P. B. J. Chem. Phys. 1995, 102, 754.
6. Lessen, D. E.; Asher, R. L.; Brucat, P. J. J. Chem. Phys. 1991, 95, 1414.
7. Schwarz, J.; Schwarz, H. Organametallics 1994, 13, 1518.
8. Schwarz, J.; Heinemann, C.; Schwarz, H. J. Phys. Chem. 1995, 99, 11405.
9. Asher, R. L.; Bellert, D.; Buthelezi, T.; Brucat, P. J. Chem. Phys. Lett. 1994, 227, 623.
10. Asher, R. L.; Bellert, D.; Buthelezi, T; Weerasekera, G.; Brucat, P. J. Chem. Phys. Lett. 1994, 228, 390.
11. Baranov, V.; Javahery, G.; Hopkinson, A. C.; Bohme, D. K. J. Am. Chem. Soc. 1995, 117, 12801.
12. Heinemann, C.; Schwarz, J.; Schwarz, H. Chem. Phys. Lett. 1995, 247, 611.
13. Bellert, D.; Buthelezi, T.; Lewis, V.; Dezfulian, K.; Brucat, P. J. Chem. Phys. Lett. 1995, 240, 495.
14. Bellert, D.; Buthelezi, T.; Lewis, V.; Dezfulian, K.; Brucat, P. J. Chem. Phys. Lett. 1995, 247, 614.
15. Sodupe, M.; Branchadell, V.; Oliva, A.; Bertran, J. Int. J. Quantum Chem. 1997, 63, 523.
16. Fisher, E. R.; Elkind, J. L.; Clemmer, D. E.; Georgiadis, R.; Loh, S. K.; Aristov, N.; Sunderlin, L. S.; Armentrout, P. B. J. Chem. Phys. 1990, 93, 2676.
17. Yeh, C. S.; Willey, K. F.; Robbins, D. L.; Pilgrim, J. S.; Duncan, M. A. J. Chem. Phys. 1993, 98, 1867.
18. Yeh, C. S.; Willey, K. F.; Robbins, D. L.; Duncan, M. A. J. Phys. Chem. 1992, 96, 7833.
19. Ding, L. N.; Young, M. A.; Kleiber, P. D.; Stwalley, W. C. Chem. Phys. Lett. 1993, 212, 499.
20. Brock, L. R.; Duncan, M. A. J. Phys. Chem. 1995, 99, 16571.
21. Clemmer, D. E.; Weber, M. E.; Armentrout, P. B. J. Phys. Chem. 1992, 96, 10888.
22. Cecchi, P.; Crestoni, M. E.; Grandinetti, F.; Vinciguerra, V. Angew. Chem., Int. Ed. Engl. 1996, 35, 2522.
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
24. Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
25. See for example: Bauschlicher, C. W.; Ricca, A.; Partridge, H.; Langhoff, S. R. In Recent Advances in Density Functional Theory; Chong, D. P., Ed.; World Scientific Publishing Co.: Singapore 1997, Part II.
26. Bartlett, R. J. Annu. Rev. Phys. Chem. 1981, 32, 359.
27. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
28. Knowles, P. J.; Hampel, C.; Werner, H. J. J. Chem. Phys. 1993, 99, 5219.
29. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
30. Baerends, E. J.; Branchadell, V.; Sodupe, M. Chem. Phys. Lett. 1997, 265, 481, and references therein.
31. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
32. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
33. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
34. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
35. Almlöf, J.; Taylor, P. R. J. Chem. Phys. 1987, 86, 4070.
36. Bauschlicher, C. W.; Taylor, P. R. Theor. Chim. Acta 1993, 86, 13.
37. Bauschlicher, C. W. Theor. Chim. Acta 1995, 92, 183.
38. Partridge, H. J. Chem. Phys. 1989, 90, 1043.
39. (a) Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
40. (b) Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
41. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; P. M.; Gill, W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision D.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
42. MOLPRO96 is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlof, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor. The closed-shell CCSD program is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
43. MOLPRO96 is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlof, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor. The closed-shell CCSD program is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
44. Mascetti, J.; Tranquille, M. J. Phys. Chem. 1988, 92, 2177.
45. (a) Sodupe, M.; Branchadell, V.; Oliva, A. J. Phys. Chem. 1995, 99, 8567.
46. (b) Caballol, R.; Sánchez Marcos, E.; Barthelat, J. C. J. Phys. Chem. 1987, 91, 1328.
47. (c) Jeung, G. H. Chem. Phys. Lett. 1995, 232, 319.
48. (d) Sirois, S.; Castro, M.; Salahub, D. R. Int. J. Quantum Chem. 1994, 28, 645.
49. (e) Papai, I.; Mascetti, J.; Fournier, R. J. Phys. Chem. A 1997, 101, 4465.
50. Sodupe, M.; Bauschlicher, C. W.; Partridge, H. Chem. Phys. Lett. 1992, 192, 185.
51. Rosi, M.; Bauschlicher, C. W. J. Chem. Phys. 1989, 90, 7264.
52. Ziegler, T.; Li, J. Can. J. Chem. 1994, 72, 783.
53. Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931.
54. Russo, T. V.; Martin, R. L.; Hay, P. J. J. Chem. Phys. 1994, 101, 7729.
55. Bauschlicher, C. W.; Maitre, P. Theor. Chim. Acta 1995, 90, 189.
56. Carter, E. A.; Goddard, W. A., III. J. Phys. Chem. 1988, 92, 2109.
57. Yamaguchi, K.; Takahara, Y.; Fueno, T. Applied Quantum Chemistry; Smith, V. H., Jr., Schaefer, H. F., III, Morokuma, K., Eds.; Reidel: Boston, 1984, p 155.
58. (a) Schröder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1973, and references therein.
59. (b) Fiedler, A.; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734.
60. (c) Fiedler, A.; Hrusak, J.; Koch, W.; Schwarz, H. Chem. Phys. Lett. 1993, 211, 242.
61. Barnes, L. A.; Rosi, M.; Bauschlicher, C. W. J. Chem. Phys. 1990, 93, 609.
62. Organometallic Ion Chemistry; Freiser, B. S., Ed.; Kluwer Academic Publishers: Dordrecht, 1996.