Theoretical studies of the relative stabilities of transition metal alkylidyne (CH3)2M(≡CH)(X) and bis(alkylidene) (CH3)M(=CH2)2(X) complexes

Organometallics

Volumn 18, Issue 26, 1999, Pages 5488-5495

  Choi, Sai Heung ^a   Lin, Zhenyang ^a   Xue, Ziling ^b  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000048336     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om990501x     Document Type: Article

References (33)

1. Schrock, R. R. Acc. Chem. Res. 1986, 19, 342.
2. Fischer, H.; Hofmann, P.; Kreissl, F. R.; Schrock, R. R.; Schubert, U.; Weiss, K. Carbyne Complexes; VCH: New York, 1988.
3. Mayr, A.; Hoffmeister, H. Adv. Organomet. Chem. 1991, 32, 227.
4. Advances in Metal Carbene Chemistry; Schubert, U., Ed.; NATO ASI Series C; Vol. 269, 1989.
5. Comprehensive Organometallic Chemistry II; Abel, E. W., Stone, F. G. A., Wilkinson, G., Eds.; Pergamon: New York, 1982; Vol. 5, Chapter 2 by Wigley, D. E.; Gray, S. D.; Chapter 5 by Winter, M. J.; Woodward, S.
6. Nugent, W. A.; Mayer, J. M. Metal-Ligand Multiple Bonds; Wiley: New York, 1988.
7. Gordon, M. S.; Cundari, T. R. Coord. Chem. Rev. 1996, 147, 87.
8. Caulton, K. G.; Chisholm, M. H.; Streib, W. E.; Xue, Z. J. Am. Chem. Soc. 1991, 113, 6082.
9. (a) Xue, Z.; Caulton, K. G.; Chisholm, M. H. Chem. Mater. 1991, 3, 384.
10. (b) Xue, Z.; Chuang, S.-H.; Caulton, K. G.; Chisholm, M. H. Chem. Mater. 1998, 10, 2365.
11. LaPointe, A. M.; Schrock, R. R.; Davis, W. M. J. Am. Chem. Soc. 1995, 717, 4802.
12. t (Chisholm, M. H.; Huffman, J. C.; Klang, J. A. Polyhedron 1990, 9, 1271).
13. t (Chisholm, M. H.; Huffman, J. C.; Klang, J. A. Polyhedron 1990, 9, 1271).
14. t (Chisholm, M. H.; Huffman, J. C.; Klang, J. A. Polyhedron 1990, 9, 1271).
15. Chen, T.; Wu, Z.; Li, L.; Sorasaenee, K R.; Diminnie, J. B.; Pan, H.; Guzei, I. A.; Rheingold, A. L.; Xue, Z. J. Am. Chem. Soc. 1998, 120, 13519.
16. 3 was the tautomer observed in solution at 23 °C.
17. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
18. (b) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 757, 200.
19. (c) Lee, C.; Yang, W.; Parr, G. Phys. Rev. B 1988, 37, 785.
20. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
21. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
22. Andzelm, J.; Huzinaga, S. Gaussian Basis Sets for Molecular Calculations; Elsevier: New York, 1984.
23. (a) Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem. 1978,14, 545.
24. (b) Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561.
25. (c) Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
26. (d) Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1987, 86, 7041.
27. Deubel, D. V.; Frenking, G. J. Am. Chem. Soc. 1999, 121, 2021.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foreaman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Revision A.5); Gaussian, Inc.: Pittsburgh, PA, 1998.
29. Schaftenaar, G. Molden v3.5; CAOS/CAMM Center Nijmegen: Toernooiveld, Nijmegen, The Netherlands, 1999.
30. Cotton, F.; Wilkinson, G.; Gaus, P. L. A. Basic Inorganic Chemistry, 3rd ed.; John Wiley: New York, 1995; p 698.
31. Carey, F. A.; Sundberg, R. J. Advanced Organic Chemistry Part B: Reactions and Synthesis, 3rd ed.; Plenum Press: New York, 1993; p 197.
32. Albright, T. A.; Burdett, J. K.; Whangbo, M.-H. Orbital Interactions in Chemistry; Wiley: New York, 1985; p 99.
33. 3) adopts a rhombic structure in which the transferring H is bound to W and the two C atoms involved in the process. The long W⋯H distance (1.826 Å) indicates that the transition state cannot be considered as a normal tungsten hydride.