A density functional theory study on stability of carbonylmetallate monoanions Mn(CO)6-, HFe(CO)4- and Co(CO)4-

Journal of Molecular Structure: THEOCHEM

Volumn 417, Issue 3, 1997, Pages 247-254

  Chen, Zhida ^a   Deng, Yuqing ^a   Li, Lemin ^a   Xu, Guangxian ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

Carbonylmetallate monoions; Density functional theory; Molecular fragment; Stability

Indexed keywords

EID: 0043135152     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00016-X     Document Type: Article

References (29)

1. J.E. Ellis, J. Organomet. Chem. 86 (1975) 1.
2. J.E. Ellis, in: F.G.A. Stone, R. West (Eds.) Advances in Organometallic Chemistry, Vol. 31, Academic, San Diego, 1990, p. 1.
3. G. Xu, Chem. J. Chin. Univ. 1 (1984) 100, G. Xu, Abstr. Paper of the 23nd Int. Conf. in Coordination Chemistry, CO, USA, 1984, p. 526, G. Xu, in: Yaozeng Huang (Ed.), New Frontiers in Organometallic and Inorganic Chemistry, Science Press, Beijing, China, 1984, p. 73.
4. G. Xu, Chem. J. Chin. Univ. 1 (1984) 100, G. Xu, Abstr. Paper of the 23nd Int. Conf. in Coordination Chemistry, CO, USA, 1984, p. 526, G. Xu, in: Yaozeng Huang (Ed.), New Frontiers in Organometallic and Inorganic Chemistry, Science Press, Beijing, China, 1984, p. 73.
5. G. Xu, Chem. J. Chin. Univ. 1 (1984) 100, G. Xu, Abstr. Paper of the 23nd Int. Conf. in Coordination Chemistry, CO, USA, 1984, p. 526, G. Xu, in: Yaozeng Huang (Ed.), New Frontiers in Organometallic and Inorganic Chemistry, Science Press, Beijing, China, 1984, p. 73.
6. D.A. Pensak, R.J. Mckinney, Inorg. Chem. 18 (1979) 3407.
7. (a) E. Folga, T. Ziegler, J. Am. Chem. Soc. 115 (1993) 5169.
8. (b) T. Ziegler, V. Tschinke, ACS Symp. Ser. 428, American Chemical Society, Washington DC, 1990, p. 277.
9. (c) T. Ziegler, J.G. Snijders, E.J. Baerends, ACS Symp. Ser. 383, American Chemical Society, Washington DC, 1989, p. 322.
10. (d) T. Ziegler, V. Tschinke, L. Versluis, NATO ASI Ser. C176, 1986, p. 189.
11. (e) T. Ziegler, J. Pure Appl. Chem. 63 (1991) 873.
12. (f) T. Ziegler, NATO ASI Ser. C367, 1992, p. 357.
13. (g) T. Ziegler, L. Versluis, Adv. Chem. Ser. 230 (1992) 75.
14. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
15. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
16. J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
17. (a) P.M. Boerrigter, G. te Velde, E.J. Baerends, Int. J. Quant. Chem. 33 (1988) 87.
18. (b) G. te Velde, E.J. Baerends, J. Comput. Phys. 99 (1992) 84.
19. (a) J.G. Snijders, E.J. Baerends, P. Vernooijs, At. Nucl. Data Tables 26 (1982) 483.
20. (b) P. Vernooijs, J.G. Snijders. E.J. Baerends, Slater Type Basis Functions for the Whole Periodic Systems, Internal Report, Free University of Amsterdam, The Netherlands, 1981.
21. J. Krijn, E.J. Baerends, Fit Functions in the HFS-Method, Internal Report, Free University of Amsterdam, The Netherlands, 1981 (in Dutch).
22. (a) L. Versluis, T. Zielgier, J. Chem. Phys. 88 (1988) 322.
23. (b) L. Fan, T. Zielger, J. Chem. Phys. 95 (1991) 7401.
24. (a) H.B. Schlegel, in: K.P. Lawley (Ed.) Ab Initio Methods in Quantum Chemistry, Adv. Chem. Phys. Vol. 67, Wiley New York, 1987.
25. (b) J.D. Head, M.C. Zerner, Adv. Quantum Chem. 20 (1988) 1.
26. E.A. McNeil, F.R. Scholer, J. Am. Chem. Soc. 99 (1977) 6243.
27. B.A. Frenz, J.A. Ibers, Inorg. Chem. 11 (1972) 1109.
28. M.B. Smith, R. Bau, J. Am. Chem. Soc. 95 (1973) 3288.
29. D.P. Schussler, W.R. Robinson, W.F. Edgell, Inorg. Chem. 13 (1974) 153.