Four- and Five-Coordinate Oxovanadium(V) Alkoxides: Do Steric Effects or Electronic Properties Dictate the Geometry?

Inorganic Chemistry

Volumn 35, Issue 22, 1996, Pages 6485-6494

  Kempf, Jean Yves ^a,c   Maigret, Bernard ^a   Crans, Debbie C ^b  

^a UNIVERSITÉ DE LORRAINE   (France)

^b Department of Environmental and Radiological Health Sciences   (United States)

^c SANOFI   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001130570     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9601706     Document Type: Article

References (52)

1. Lindquist, R. N.; Lynn, J. L., Jr.; Lienhard, G. E. J. Am. Chem. Soc. 1973, 95, 8762-8768.
2. Posner, B. I.; Faure, R.; Burgess, J. W.; Bevan, A. P.; Lachance, D.; Zhang-Sun, G.; Fantus, I. G.; Ng, J. B.; Hall, D. A.; Soo Lum, B.; Shaver, A. J. Biol. Chem. 1994, 269, 4596-4604.
3. McNeill, J. H.; Yuen, V. G.; Hoveyda, H. R.; Orvig, C. J. Med. Chem. 1992, 35, 1489-1491.
4. Stankiewicz, P. J.; Tracey, A. S.; Crans, D. C. Metal Ions in Biological Systems; Sigel, H., Sigel, A., Eds.; Marcel Dekker, Inc.: New York, 1995; pp 287-324.
5. Nour-Eldeen, A. F.; Craig, M. M.; Gresser, M. J. J. Biol. Chem. 1985, 260, 6836-6842.
6. Drueckhammer, D. G.; Durrwachter, J. R.; Pederson, R. L.; Crans, D. C.; Daniels, L.; Wong, C.-H. J. Org. Chem. 1989, 54, 70-77.
7. Crans, D. C.; Simone, C. M.; Blanchard, J. S. J. Am. Chem. Soc. 1992, 114, 4926-4928.
8. Rehder, D. Angew. Chem., Int. Ed. Engl. 1991, 30, 148-167.
9. Crans, D. C. Metal Ions in Biological Systems; Sigel, H., Sigel, A., Eds.; Marcel Dekker, Inc.: New York, 1995; pp 147-209.
10. Caughlan, C. N.; Smith, H. M.; Watenpaugh, K. Inorg. Chem. 1966, 5, 2131-2134.
11. Priebsch, W.; Rehder, D. Inorg. Chem. 1990, 29, 3013-3019.
12. Hillerns, F.; Olbrich, F.; Behrens, U.; Rehder, D. Angew. Chem., Int. Ed. Engl. 1992, 31, 447-448.
13. Feher, F. J.; Walzer, J. F. Inorg. Chem. 1991, 30, 1689-1694.
14. Crans, D. C.; Chen, H.; Felty, R. A. J. Am. Chem. Soc. 1992, 114, 4543-4550.
15. Cristiani, C.; Forzatti, P.; Busca, G. J. Catal. 1989, 116, 586-589.
16. Angus-Dunne, S. J.; Batchelor, R. J.; Tracey, A. S.; Einstein, F. W. B. J. Am. Chem. Soc. 1995, 117, 5292-5296.
17. Crans, D. C.; Felty, R. A.; Miller, M. M. J. Am. Chem. Soc. 1991, 113, 265-269.
18. Crans, D. C.; Felty, R. A.; Anderson, O. P.; Miller, M. M. Inorg. Chem. 1993, 32, 247-248.
19. Hambley, T. W.; Judd, R. J.; Lay, P. A. Inorg. Chem. 1992, 31, 343-345.
20. Jung, M. E.; Gervay, J. J. Am. Chem. Soc. 1991, 111, 224-232.
21. Frisch, M. J.; Head-Gordon, M.; Schlegel, H. B.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R.; Kahn, L. R.; Stewart, J. J. P.; Fluder, E. M.; Topiol, S.; Pople, J. A. Gaussian 88; Gaussian, Inc: Pittsburgh, PA, 1988.
22. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, 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.
23. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
24. (a) Roos, B.; Veillard, A.; Vinot, G. Theor. Chim. Acta (Berlin) 1971, 20, 1-11.
25. (b) Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384.
26. (c) At the request of a reviewer, we repeated the geometry optimization with the corresponding basis set including diffuse functions on the chlorine and oxygen atoms. This modification of the basis set did not affect our results and conclusions. This is evident from the following observations: (1) The exponent for the diffuse sp functions for the chlorine and oxygen atoms are 0.0483 and 0.0845, respectively. (2) There are no significant changes in the geometries. (3) The newly obtained energy is lower than the previous one by 0.2995 kcal/mol for 1, 3.3027 kcal/mol for 3, and 0.4277 kcal/mol for 4.
27. Ribeiro-Claro, P. J. A; Amado, A. M.; Teixeira-Dias, J. J. C. J. Comput. Chem. 1996, 17, 1183-96.
28. Clementi, E. J. Chem. Phys. 1967, 46, 4737-4742.
29. Whitman, D. R.; Hornback, C. J. J. Chem. Phys. 1969, 51, 398-402.
30. Roos, B.; Siegbahn, P. Theor. Chim. Acta (Berlin) 1970, 17, 199-209.
31. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939-947.
32. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1840.
33. Chipot, C.; Maigret, B.; Rivail, J.-L.; Scheraga, H. A. J. Phys. Chem. 1992, 96, 10276-10284.
34. Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304-323.
35. Stevens, E. D.; Coppens, P. J. Cryst. Mol. Struct. 1978, 7, 251-255.
36. Kempf, J.-Y.; Rohmier, M.-M.; Poblet, J.-M.; Bo, C.; Bénard, M. J. Am. Chem. Soc. 1992, 114, 1136-1146.
37. Theory Manual; TRIPOS Associates Inc.: 1699 S. Hanley Rd., Saint-Louis, MO 61344-2913, 1994.
38. Dutasta, J. P.; Guimaraes, A. C.; Martin, J.; Robert, J. B. Tetrahedron Lett. 1975, 18, 1519-1522,
39. Dutasta, J. P.; Grand, A.; Guimaraes, A. C.; Robert, J. B. Polyhedron 1979, 35, 197-207.
40. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 533-566.
41. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 899-926.
42. Tran, K.; Hanning-Lee, M. A.; Biswas, A.; Stiegman, A. E.; Scott, G. W. J. Am. Chem. Soc. 1995, 117, 2618-2626.
43. Pearson, R. G. Inorg. Chem. 1988, 27, 734-740.
44. In an MP2 Møller-Plesset second-order approximation calculation, the corresponding -ΕHOMO is 0.4419, 0.4427, and 0.4530 hartree for compounds 1, 3, and 4.
45. The absolute hardnesses derived from an MP2 Møller-Plesset second-order approximation were 0.2221, 0.2357, and 0.2315 for compounds 1, 3, and 4, respectively.
46. Williams, D. E.; Yan, J. M. Adv. Atom. Mol. Phys. 1988, 23, 87-130.
47. Krauss, M.; Basch, H. J. Am. Chem. Soc. 1992, 114, 3630-3634.
48. Daudel, R.; Leroy, G.; Peeters, D.; Sana, M. Quantum Chemistry; Wiley Interscience: New York, 1983.
49. Toscano, P. J.; Schermerhorn, E. J.; Dettelbacher, C.; Macherone, D.; Zubieta, J. J. Chem. Soc., Chem. Commun. 1991, 933-934.
50. Nugent, W. A.; RajanBabu, T. V.; Burk, M. J. Science 1993, 259, 479-483.
51. Viet, M. T. P.; Sharma, V.; Wuest, J. D. Inorg. Chem. 1991, 30, 3026-3032.
52. Ray, W. J., Jr.; Crans, D. C.; Zheng, J.; Burgner, J. W., II; Deng, H.; Mahroof-Tahir, M. J. Am. Chem. Soc. 1995, 117, 6015-6026.