Density functional study of oxygen sorption in cyanocobaltate complexes: Reversibility and charge transfer

Journal of Physical Chemistry

Volumn 100, Issue 44, 1996, Pages 17613-17620

  Cheng, Hansong ^a   Pearlstein, Ronald M ^a   Ramprasad, Dorai ^a  

^a AIR PRODUCTS AND CHEMICALS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0542382605     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961883c     Document Type: Article

References (29)

1. Ramprasad, D.; Pez, G. P.; Toby, B. H.; Markley, T. J.; Pearlstein, R. M. J. Am. Chem. Soc. 1995, 117, 10694.
2. Haggin, J. Chem. Eng. News. 1996, 74 (6), 35.
3. (a) Ramprasad, D.; Pez, G. P.; Pearlstein, R. M.; Meier, I. K. U.S. Patent 5 126 466, June 30, 1992.
4. (b) Ramprasad, D.; Pez, G. P.; Pearlstein, R. M.; Meier, I. K. U.S. Patent 5 141 725, August 25, 1992.
5. (c) Ramprasad, D.; Pez, G. P.; Pearlstein, R. M.; Meier, I. K. U.S. Patent 5 208 335, May 4, 1993.
6. Jones, R. D.; Summerville, D. A.; Basolo, F. Chem. Rev. 1979, 79, 139.
7. Niederhoffer, E. C.; Timmons, J. H.; Martell, A. E. Chem. Rev. 1984, 84, 137.
8. Haim, A.; Wilmarth, W. K. J. Am. Chem. Soc. 1961, 83, 509.
9. (a) White, D. A.; Solodar, A. J.; Baizer, M. M. Inorg. Chem. 1972, 11, 2160.
10. (b) Brown, L. D.; Raymond, K. N. Inorg. Chem. 1975, 14, 2590.
11. (c) Brown, L. D.; Raymond, K. N. Inorg. Chem. 1975, 14, 2595.
12. Brown, L. D.; Raymond, K. N. J. Chem. Soc., Chem. Commun. 1974, 910.
13. McLendon, G.; Pickens, S. R.; Martell, A. E. Inorg. Chem. 1977, 16, 1551.
14. Gubelmann, M. H.; Rüttimann, S.; Bocquet, B.; Williams, A. F. Helv. Chim. Acta 1990, 73, 1219.
15. Labanowski, J. K.; Andzelm, J. W. Density Functional Methods in Chemistry; Springer-Verlag: New York, 1991.
16. Ziegler, T. Chem. Rev. 1991, 91, 651.
17. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
18. Becke, A. D. Int. J. Quantum Chem. 1983, 23, 1916.
19. Perdew, J. P. Phys. Rev. Lett. 1985, 55, 1665.
20. Cheng, H.; Reiser, D. B.; Mathias, P. M.; Baumert, K.; Dean, S. W., Jr. J. Phys. Chem. 1996, 100, 9800.
21. DMOL, Version 2.3.6; Biosym Technologies: San Diego, CA, 1994.
22. Meier, I. K.; Prozonic, F. M. Unpublished results.
23. 1 = 1235.
24. Ramprasad, D.; Markley, T. J.; Pez, G. P. J. Mol. Catal., submitted.
25. Nakamoto, K. Infrared and Raman Spectra of Inorganic and Coordination Compounds; John Wiley & Sons: New York, 1986, and references therein.
26. Carter, S. J.; Foxman, B. M.; Stuhl, L. S. Inorg. Chem. 1986, 25, 2888.
27. Pregaglia, G.; Morelli, D.; Conti, F.; Gregorio, G.; Ugo, R. Discuss. Faraday Soc. 1968, 46, 110.
28. Griffith, W. P.; Lane, J. R. J. Chem. Soc., Dalton Trans. 1972, 158.
29. Griffith, W. P.; Wilkinson, G. J. Chem. Soc. 1959, 93, 2757.