A theoretical study of the methyl ligation in tetraaza macrocycle nickel complexes which model the acetyl-CoA synthase active site

Inorganica Chimica Acta

Volumn 273, Issue 1-2, 1998, Pages 379-387

  De Gioia, L ^a   Fantucci, P ^a  

^a CNR   (Italy)

Author keywords

Azamacrocycle complexes; Methyl ligation; Nickel complexes

Indexed keywords

CALCULATIONS; ISOMERS; MOLECULAR PHYSICS; PLANTS (BOTANY); QUANTUM CHEMISTRY; STRUCTURAL OPTIMIZATION;

AZAMACROCYCLE COMPLEXES; COMPUTATIONAL APPROACH; CONFIGURATIONAL ISOMERS; HARTREE-FOCK CALCULATIONS; HARTREE-FOCK METHODS; METHYL LIGATION; NICKEL COMPLEX; THEORETICAL INVESTIGATIONS;

NICKEL COMPOUNDS;

EID: 0013592034     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0020-1693(97)06027-1     Document Type: Article

References (52)

1. S.W. Ragsdale and M. Kumar, Chem. Rev., 96 (1996) 2515.
2. S.W. Ragsdale and C.G. Riordan, J. Biol. Inorg. Chem., 1 (1996) 489.
3. J.K. Xia, J. Dong, S.K. Wang, R.A. Scott and P.A. Lindahl, J. Am. Chem. Soc., 117 (1995) 7065.
4. (a) S.W. Ragsdale, P.A. Lindahl and E. Munck, J. Biol. Chem., 262 (1987) 14 289;
5. (b) W.-P. Lu, S.R. Horder and S.W. Ragsdale, J. Biol. Chem., 265 (1990) 3124;
6. (c) S.A. Harder, W.-P. Lu, B.F. Feinberg and S.W. Ragsdale, Biochemistry, 28 (1989) 9080;
7. (d) W.-P. Lu, I. Schiau, J.R. Cunningham and S.W. Ragsdale, J. Biol. Chem., 268 (1993) 5606.
8. (a) M. Kumar, D. Qiu, T.G. Spito and S.W. Ragsdale, Science, 270 (1995) 628;
9. (b) E. Pezacka and H.G. Wood. J. Biol. Chem., 263 (1988) 16000.
10. (a) P. Stavropoulos, M. Carrie', M.C. Muetterties and R.H. Holm, J. Am. Chem. Soc., 112 (1990) 5385;
11. (b) P. Stavropoulos, M.C. Muetterties, M. Carrie' and R.H. Holm, J. Am. Chem. Soc., 113 (1991) 8485;
12. (c) G.C. Tucci and R.H. Holm, J. Am. Chem. Soc., 117 (1995) 6489.
13. P.T. Matsunaga and G.L. Hillhouse, Angew. Chem., Int. Ed. Engl., 33 (1994) 1748.
14. M.S. Ram and C.G. Riordan, J. Am. Chem. Soc., 117 (1995) 2365.
15. A. Bacak and J.H. Espenson, J. Am. Chem. Soc., 108 (1986) 713.
16. (a) S.R. Harder, W.-P. Lu, B.A. Feinberg and S.W. Ragsdale, Biochemistry, 28 (1989) 9080;
17. (b) H. Lebertz, H. Simon, L.F. Courtney, S.J. Benkovic, L.D. Zydowsky, K. Lee and H.G. Floss, J. Am. Chem. Soc., 109 (1987) 3171.
18. (a) D. Kelley, A. Morchaj, A. Bakac and J. Espenson, J. Am. Chem. Soc., 113 (1991) 7583;
19. (b) M. Hevelston and C. Castro, J. Am. Chem. Soc., 114 (1992) 8490;
20. (c) G.K. Lahiri and A.M. Stolrenberg, Inorg. Chem., 32 (1993) 4409.
21. (a) E.J. Billo, Inorg. Chem., 20 (1981) 4019;
22. (b) E.J. Billo, Inorg. Chem., 23 (1984) 236.
23. E.K. Barefield, A. Bianchi, E.J. Billo, P.J. Connolly, P. Paoletti, J.S. Summers and D.G. van Darveer, Inorg. Chem., 25 (1986) 4197.
24. (a) T.W. Hambley, J. Chem. Soc., Chem. Commun., (1984) 1228;
25. (b) V.J. Thom, C.C. Fox, J.C.A. Boeyens and R.D. Hancock, J. Am. Chem. Soc., 106 (1984) 5947;
26. (c) K.R. Adam, M. Antolovich, L.G. Bridgen, A.J. Leong, L.F. Lindoy, P.J. Baillie, D.K. Uppall, M. McPartlin, B. Shah, D. Proserpio, L. Fabbrizzi and P.A. Tasker, J. Chem, Soc., Dalton Trans., (1991) 2493;
27. (d) P.J. Connolly and E.J. Billo, Inorg. Chem., 26 (1987) 3224;
28. (e) K.R. Adam, M. Antolovich, L.G. Bridgen and L.F. Lindoy, J. Am. Chem. Soc., 113 (1991) 3346;
29. (f) K.R. Adam, M. Antolovich, I.M. Atkinson, L.G, Bridgen and L.F. Lindoy, J. Mol. Struct., 323 (1994) 223;
30. (g) K.R. Adam, I.M. Atkinson and L.F. Lindoy, J. Mol. Struct., in press.
31. A.K. Rappe', C.J. Casewit, K.S. Calwell, W.A. Goddard and W.M. Skiff, J. Am. Chem. Soc., 114 (1992) 10 024.
32. R.D. Hancock, S.M. Dobson, A. Evers, P.W. Wade, M.P. Ngwenya, J.C.A. Boeyens and K.P. Wainwright, J. Am. Chem. Soc., 110 (1988) 2788.
33. M.F. Guest, J. Kendrick, J.H. van Lenthe, K. Schoeffel and P. Sherwood, Gamess-UK Program, Version 5, May 1992, SERC, Daresbury Laboratory, UK.
34. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.C. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian 92, Revision A, Gaussian Inc., Pittsburgh, PA, 1992.
35. (a) J.S. Binkley, J.A. Pople and W.J. Hehre, J. Am. Chem. Soc., 102 (1980) 939;
36. (b) M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc., 104 (1982) 2797;
37. (c) W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. Defrees, J.A. Pople and J. Binkley, J. Am. Chem. Soc., 104 (1982) 5039.
38. R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1988.
39. K.R. Adam, I.M. Atkinson and L.F. Lindoy, Inorg. Chem., 36 (1997) 480.
40. S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 58 (1980) 1200.
41. T.W. Hambley, J. Chem. Soc., Dalton Trans., (1986) 565.
42. (a) B.P. Hay, Coord. Chem, Rev., 126 (1993) 177;
43. (b) M. Zimmer, Chem. Rev., 95 (1995) 2629.
44. L.P. Collman, L.S. Hegedus, J.R. Norton and R.G. Finke, Principles and Applications of Organotransition Metal Chemistry, University Science Books, Mill Valley, CA, 1987.
45. (a) T. Ito, M. Sugimoto, K. Toriumi and H. Ita, Chem. Lett., (1981) 1477;
46. (b) M. Yamashita, K. Toriumi and T. Ito, Acta Crystaliogr., Sect. C, 41 (1985) 1607;
47. (c) M. Yamashita and H. Miyamae, Inorg. Chim. Acta, 156 (1989) 71;
48. (d) K. Toriumi, Y. Wada, T. Mitani, S. Bandow, M. Yamashita and Y. Fujii. J. Am. Chem. Soc., 111 (1989) 2341.
49. D.J. Szolda, E. Fujita, R. Sanzenbacher, H. Paulus and H. Elias, Inorg. Chem. ,33 (1994) 5855.
50. (a) M.J. D'Aniello and E.K. Barefield, J. Am. Chem. Soc., 98 (1976) 1610;
51. (b) S.-K. Lin and B. Juan, Helv. Chim. Acta, 74 (1991) 1725.
52. B. Bosnich, R. Mason, P. Pauling, G.B. Robertson and M.C. Tobe, Chem. Commun., (1965) 97.