Remarks on the gallium to iron bond in an Ar*GaFe(CO)4 molecule

Organometallics

Volumn 17, Issue 2, 1998, Pages 128-130

  Cotton, F Albert ^a   Feng, Xuejun ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002921566     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om970971w     Document Type: Article

References (14)

1. Cotton, F. A.; Walton, R. A. Multiple Bonds Between Metal Atoms, 2nd ed.; Oxford University Press: Oxford, U.K., 1992.
2. Su, J.; Li, X.-W.; Crittendon, R. C.; Campana, C. F.; Robinson, G. H. Organometallics 1997, 16, 4511.
3. yz orbitals (the C-Ga-Fe axis is the z axis of the coordinate system).
4. 4 is due to the lower symmetry (no 3-fold axis) in the former.
5. 4 are from: Martin, L. R.; Einstein, F. W. B.; Pomeroy, R. K. Inorg. Chem. 1985, 24, 2777.
6. Riley, P. E.; Davis, R. E. Inorg. Chem. 1980, 19, 159.
7. DFT calculations were carried out by using the gradient-corrected Becke exchange functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and the Perdew-Wang correlation functional (Perdew, J. P.; Wang, Y. Phys Rev. B 1992, 45, 13244) (BPW91). The basis set for Fe was that developed by Wachters (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033). The s and p primitives were contracted using contraction Scheme 3, while six primitive d functions were contracted according to the method of Hay (Hay, P. J. J. Chem. Phys. 1977, 66, 4377). The 6-311G basis set was used for Ga, and 6-31G sets were used for all other atoms. These basis sets reside in the Gaussian94 program (Frisch, M. J.; Frisch, Æ; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Carnegie Office Park, Building 6, Pittsburgh, PA 15106), which was employed for all calculations reported in this work. The molecular structure drawing in Figure 1 was generated with optimized atomic coordinates by using the SHELXL-93 program (Sheldrick, G. M. In Crystallographic Computing 6; Falck, H. D., Parkanyi, L., Simon, K., Eds.; Oxford University Press: Oxford, U.K., 1993).
8. DFT calculations were carried out by using the gradient-corrected Becke exchange functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and the Perdew-Wang correlation functional (Perdew, J. P.; Wang, Y. Phys Rev. B 1992, 45, 13244) (BPW91). The basis set for Fe was that developed by Wachters (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033). The s and p primitives were contracted using contraction Scheme 3, while six primitive d functions were contracted according to the method of Hay (Hay, P. J. J. Chem. Phys. 1977, 66, 4377). The 6-311G basis set was used for Ga, and 6-31G sets were used for all other atoms. These basis sets reside in the Gaussian94 program (Frisch, M. J.; Frisch, Æ; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Carnegie Office Park, Building 6, Pittsburgh, PA 15106), which was employed for all calculations reported in this work. The molecular structure drawing in Figure 1 was generated with optimized atomic coordinates by using the SHELXL-93 program (Sheldrick, G. M. In Crystallographic Computing 6; Falck, H. D., Parkanyi, L., Simon, K., Eds.; Oxford University Press: Oxford, U.K., 1993).
9. DFT calculations were carried out by using the gradient-corrected Becke exchange functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and the Perdew-Wang correlation functional (Perdew, J. P.; Wang, Y. Phys Rev. B 1992, 45, 13244) (BPW91). The basis set for Fe was that developed by Wachters (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033). The s and p primitives were contracted using contraction Scheme 3, while six primitive d functions were contracted according to the method of Hay (Hay, P. J. J. Chem. Phys. 1977, 66, 4377). The 6-311G basis set was used for Ga, and 6-31G sets were used for all other atoms. These basis sets reside in the Gaussian94 program (Frisch, M. J.; Frisch, Æ; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Carnegie Office Park, Building 6, Pittsburgh, PA 15106), which was employed for all calculations reported in this work. The molecular structure drawing in Figure 1 was generated with optimized atomic coordinates by using the SHELXL-93 program (Sheldrick, G. M. In Crystallographic Computing 6; Falck, H. D., Parkanyi, L., Simon, K., Eds.; Oxford University Press: Oxford, U.K., 1993).
10. DFT calculations were carried out by using the gradient-corrected Becke exchange functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and the Perdew-Wang correlation functional (Perdew, J. P.; Wang, Y. Phys Rev. B 1992, 45, 13244) (BPW91). The basis set for Fe was that developed by Wachters (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033). The s and p primitives were contracted using contraction Scheme 3, while six primitive d functions were contracted according to the method of Hay (Hay, P. J. J. Chem. Phys. 1977, 66, 4377). The 6-311G basis set was used for Ga, and 6-31G sets were used for all other atoms. These basis sets reside in the Gaussian94 program (Frisch, M. J.; Frisch, Æ; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Carnegie Office Park, Building 6, Pittsburgh, PA 15106), which was employed for all calculations reported in this work. The molecular structure drawing in Figure 1 was generated with optimized atomic coordinates by using the SHELXL-93 program (Sheldrick, G. M. In Crystallographic Computing 6; Falck, H. D., Parkanyi, L., Simon, K., Eds.; Oxford University Press: Oxford, U.K., 1993).
11. DFT calculations were carried out by using the gradient-corrected Becke exchange functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and the Perdew-Wang correlation functional (Perdew, J. P.; Wang, Y. Phys Rev. B 1992, 45, 13244) (BPW91). The basis set for Fe was that developed by Wachters (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033). The s and p primitives were contracted using contraction Scheme 3, while six primitive d functions were contracted according to the method of Hay (Hay, P. J. J. Chem. Phys. 1977, 66, 4377). The 6-311G basis set was used for Ga, and 6-31G sets were used for all other atoms. These basis sets reside in the Gaussian94 program (Frisch, M. J.; Frisch, Æ; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Carnegie Office Park, Building 6, Pittsburgh, PA 15106), which was employed for all calculations reported in this work. The molecular structure drawing in Figure 1 was generated with optimized atomic coordinates by using the SHELXL-93 program (Sheldrick, G. M. In Crystallographic Computing 6; Falck, H. D., Parkanyi, L., Simon, K., Eds.; Oxford University Press: Oxford, U.K., 1993).
12. DFT calculations were carried out by using the gradient-corrected Becke exchange functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and the Perdew-Wang correlation functional (Perdew, J. P.; Wang, Y. Phys Rev. B 1992, 45, 13244) (BPW91). The basis set for Fe was that developed by Wachters (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033). The s and p primitives were contracted using contraction Scheme 3, while six primitive d functions were contracted according to the method of Hay (Hay, P. J. J. Chem. Phys. 1977, 66, 4377). The 6-311G basis set was used for Ga, and 6-31G sets were used for all other atoms. These basis sets reside in the Gaussian94 program (Frisch, M. J.; Frisch, Æ; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Carnegie Office Park, Building 6, Pittsburgh, PA 15106), which was employed for all calculations reported in this work. The molecular structure drawing in Figure 1 was generated with optimized atomic coordinates by using the SHELXL-93 program (Sheldrick, G. M. In Crystallographic Computing 6; Falck, H. D., Parkanyi, L., Simon, K., Eds.; Oxford University Press: Oxford, U.K., 1993).
13. Weiss, J.; Stetzkamp, D.; Nuber, B.; Fischer, R. A.; Boehme, C.; Frenking, G. Angew. Chem., Int. Ed. Engl. 1997, 36, 70.
14. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. (Washington, D.C.) 1988, 88, 899.