New zirconium hydrocarbyl bis(phosphoranimino) "pincer" carbene complexes

Organometallics

Volumn 18, Issue 20, 1999, Pages 4226-4229

  Kamalesh Babu, Ruppa P ^a   McDonald, Robert ^a   Decker, Stephen A ^a   Klobukowski, Mariusz ^a   Cavel, Ronald G ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001369707     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om9901473     Document Type: Article

References (73)

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56. The adamantyl and benzyl groups were replaced with methyl groups, keeping the N-C and Zr-C distances fixed at experimental values. Single-point energy calculations were carried out at the density functional theory level, (the B3LYP(a) functional was employed in conjunction with model core potentials (MCP) basis sets (b-d) of double-ζ; valence plus polarization quality (an f function on Zr)). The SPD-type MCPs were used for Zr. All calculations were performed with the CADPAC(e) suite of programs. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. (b) Sakai, Y. J. Chem. Phys. 1981, 75, 1303-1308. (c) Sakai, Y.; Huzinaga, S. J. Chem. Phys. 1982, 76, 2537-2551. (d) Sakai, Y.; Miyoshi, E.; Mobukowski, M.; Huzinaga, S. J. Chem. Phys. 1997, 106, 8084-8092. (e) CADPAC: The Cambridge Analytical Derivatives Package, Issue 6; Cambridge, 1995. A suite of quantum chemistry programs developed by Amos, R. D. with contributions from Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Laidig, K. E.; Laming, G.; Lee, A. M.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J.
57. The adamantyl and benzyl groups were replaced with methyl groups, keeping the N-C and Zr-C distances fixed at experimental values. Single-point energy calculations were carried out at the density functional theory level, (the B3LYP(a) functional was employed in conjunction with model core potentials (MCP) basis sets (b-d) of double-ζ; valence plus polarization quality (an f function on Zr)). The SPD-type MCPs were used for Zr. All calculations were performed with the CADPAC(e) suite of programs. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. (b) Sakai, Y. J. Chem. Phys. 1981, 75, 1303-1308. (c) Sakai, Y.; Huzinaga, S. J. Chem. Phys. 1982, 76, 2537-2551. (d) Sakai, Y.; Miyoshi, E.; Mobukowski, M.; Huzinaga, S. J. Chem. Phys. 1997, 106, 8084-8092. (e) CADPAC: The Cambridge Analytical Derivatives Package, Issue 6; Cambridge, 1995. A suite of quantum chemistry programs developed by Amos, R. D. with contributions from Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Laidig, K. E.; Laming, G.; Lee, A. M.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J.
58. The adamantyl and benzyl groups were replaced with methyl groups, keeping the N-C and Zr-C distances fixed at experimental values. Single-point energy calculations were carried out at the density functional theory level, (the B3LYP(a) functional was employed in conjunction with model core potentials (MCP) basis sets (b-d) of double-ζ; valence plus polarization quality (an f function on Zr)). The SPD-type MCPs were used for Zr. All calculations were performed with the CADPAC(e) suite of programs. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. (b) Sakai, Y. J. Chem. Phys. 1981, 75, 1303-1308. (c) Sakai, Y.; Huzinaga, S. J. Chem. Phys. 1982, 76, 2537-2551. (d) Sakai, Y.; Miyoshi, E.; Mobukowski, M.; Huzinaga, S. J. Chem. Phys. 1997, 106, 8084-8092. (e) CADPAC: The Cambridge Analytical Derivatives Package, Issue 6; Cambridge, 1995. A suite of quantum chemistry programs developed by Amos, R. D. with contributions from Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Laidig, K. E.; Laming, G.; Lee, A. M.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J.
59. The adamantyl and benzyl groups were replaced with methyl groups, keeping the N-C and Zr-C distances fixed at experimental values. Single-point energy calculations were carried out at the density functional theory level, (the B3LYP(a) functional was employed in conjunction with model core potentials (MCP) basis sets (b-d) of double-ζ; valence plus polarization quality (an f function on Zr)). The SPD-type MCPs were used for Zr. All calculations were performed with the CADPAC(e) suite of programs. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. (b) Sakai, Y. J. Chem. Phys. 1981, 75, 1303-1308. (c) Sakai, Y.; Huzinaga, S. J. Chem. Phys. 1982, 76, 2537-2551. (d) Sakai, Y.; Miyoshi, E.; Mobukowski, M.; Huzinaga, S. J. Chem. Phys. 1997, 106, 8084-8092. (e) CADPAC: The Cambridge Analytical Derivatives Package, Issue 6; Cambridge, 1995. A suite of quantum chemistry programs developed by Amos, R. D. with contributions from Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Laidig, K. E.; Laming, G.; Lee, A. M.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J.
60. The adamantyl and benzyl groups were replaced with methyl groups, keeping the N-C and Zr-C distances fixed at experimental values. Single-point energy calculations were carried out at the density functional theory level, (the B3LYP(a) functional was employed in conjunction with model core potentials (MCP) basis sets (b-d) of double-ζ; valence plus polarization quality (an f function on Zr)). The SPD-type MCPs were used for Zr. All calculations were performed with the CADPAC(e) suite of programs. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. (b) Sakai, Y. J. Chem. Phys. 1981, 75, 1303-1308. (c) Sakai, Y.; Huzinaga, S. J. Chem. Phys. 1982, 76, 2537-2551. (d) Sakai, Y.; Miyoshi, E.; Mobukowski, M.; Huzinaga, S. J. Chem. Phys. 1997, 106, 8084-8092. (e) CADPAC: The Cambridge Analytical Derivatives Package, Issue 6; Cambridge, 1995. A suite of quantum chemistry programs developed by Amos, R. D. with contributions from Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Laidig, K. E.; Laming, G.; Lee, A. M.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J.
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65. See for example: (a) Karsch, H. H.; Grauvogl, G.; Kawecki, M.; Bissinger, P.; Kumberger, O.; Schier, A.; Müller, G. Organometallics 1994, 13, 610-618. (b) Brauer, D. J.; Hietkamp, S.; Stelzer, O. J. Organomet. Chem. 1986, 299, 137-142. (c) Avis, M. W.; Vrieze, K.; Ernsting, J. M.; Elsevier, C. J.; Veldman, N.; Spek, A. L.; Katti, K. V.; Barnes, C. L. Organometallics 1996, 15, 2376-2392. (d) Imhoff, P.; van Asselt, R.; Ernsting, J. M.; Vrieze, K.; Elsevier, C. J.; Smeets, W. J. J.; Spek, A. L.; Kentgens, A. P. M. Organometallics 1993, 12, 1523-1536. (e) Phillips, I. G.; Ball, R. G.; Cavell, R. G. Inorg. Chem. 1988, 27, 4038-4045. (f) Hao, S.; Song, J.-I.; Aghabozorg, H.; Gambarotta, S. J. Chem. Soc., Chem. Commun. 1994, 157-158. (g) Power, M. B.; Ziller, J. W.; Barron, A. R. Organometallics 1993, 12, 4908-4916. (h) Schmidbaur, H.; Weiss, E.; Zimmer-Gasser, B. Angew. Chem., Int. Ed. Engl. 1979, 18, 782-784.
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