Electronic structure, molecular geometry, and bonding energetics in zerovalent yttrium and gadolinium bis(arene) sandwich complexes. A theoretical ab initio study

Organometallics

Volumn 15, Issue 19, 1996, Pages 3985-3989

  Di Bella, Santo ^a   Lanza, Giuseppe ^a   Fragalà, Ignazio L ^a   Marks, Tobin J ^b  

^a UNIVERSITY OF CATANIA   (Italy)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001497005     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om960021v     Document Type: Article

References (28)

1. Cloke, F. G. N. Chem. Soc. Rev. 1993, 17.
2. (a) Cloke, F. G. N.; Khan, K.; Perutz, R. N. J. Chem. Soc., Chem. Commun. 1991, 1372.
3. (b) Anderson, D. M.; Cloke, F. G. N.; Cox, P. A.; Edelstein, N.; Green, J. C.; Pang, T.; Sameh, A. A.; Shalimoff, G. J. Chem. Soc., Chem. Commun. 1989, 53.
4. (c) Cloke, F. G. N.; Courtney, H. A. E.; Sameh, A. A.; Swain, A. C. Polyhedron 1989, 8, 1641.
5. (d) Brennan, J. G.; Cloke, F. G. N.; Sameh, A. A.; Zalkin, A. J. Chem. Soc., Chem. Commun. 1987, 1668.
6. King, W. A.; Marks, T. J.; Anderson, D. M.; Duncalf, D. J.; Cloke, F. G. N. J. Am. Chem. Soc. 1992, 114, 9221.
7. King, W. A.; Di Bella, S.; Lanza, G.; Khan, K.; Duncalf, D. J.; Cloke, F. G. N.; Fragalà, I.; Marks, T. J. J. Am. Chem. Soc. 1996, 118, 627.
8. Yin, W. W.; Marshall, A. G.; Marçalo, J.; Pires de Matos, A. J. Am. Chem. Soc. 1994, 116, 8666.
9. 6b (b) Ren, J.; Amberger, H.-D. J. Mol. Struct. (Theochem) 1991, 236, 231.
10. Skinner, H. A.; Connor, J. A. Pure Appt. Chem. 1985, 57, 79.
11. (a) Cundari, T. R.; Stevens, W. J. J. Chem. Phys. 1993, 98, 5555.
12. (b) Stevens, W. J.; Krauss, M.; Basch, H.; Jansien, P. G. Can. J. Chem. 1992, 70, 612.
13. Dunning, T. H.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Chapter 1.
14. (a) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
15. (b) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1841.
16. Dupuis, M.; Farazdel, A.; Karna, S. P.; Maluendes, S. A. In MOTECC.90: Modern Techniques in Computational Chemistry; Clementi, E., Ed.; ESCOM: Leiden, The Netherlands, 1990; Chapter 6.
17. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. J.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN-92; Gaussian Inc.: Pittsburgh, PA, 1992.
18. Williamson, R. L.; Hall, M. B. Int. J. Quantum Chem.: Quantum Chem. Symp. 1987, 27, 503.
19. 2.
20. Emsely, J. The Elements, 2nd ed.; Clarendon: Oxford, 1991.
21. An estimation of the degree of L → M and M → L interactions can be obtained by multiplying, respectively, the metal and ligand atomic contributions in the MOs involved by the electron occupation number.
22. (a) Schaverien, C. J. Adv. Organomet. Chem. 1994, 36, 283.
23. (b) Di Bella, S.; Gulino, A.; Lanza, G.; Fragalà, I.; Stern, D.; Marks, T. J. Organometallics 1994, 13, 3810.
24. (c) Schumann, H. In Fundamental and Technological Aspects of Organo f-Element Chemistry; Marks, T. J., Fragalà I., Eds; D. Reidel: Dordrecht, The Netherlands, 1985; Chapter 1.
25. (d) Evans, W. J. Adv. Organomet. Chem. 1985, 24, 131.
26. (e) Marks, T. J.; Ernst, R. D. In Comprehensive Organometallic Chemistry; Wilkinson, G., Stone, F. G. A., Abel E. W., Eds.; Pergamon Press: Oxford, 1982; Vol. 3, pp 173.
27. 2 (g) → M (g) + 2arene (g), 2D.
28. See, for example: Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.