Structure and spectra of dicopper(I) dioxygen species and their ammino complexes studied by ab initio calculations

Journal of Molecular Structure: THEOCHEM

Volumn 499, Issue 1-3, 2000, Pages 35-50

  Nikolov, G S ^a   Mikosch, H ^b   Bauer, G ^b  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Dicopper compounds; Dioxygen; Peroxide structure

Indexed keywords

COPPER; OXYGEN DERIVATIVE; PEROXIDE;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; GEOMETRY; MOLECULAR DYNAMICS; STRUCTURE ANALYSIS;

EID: 0034678058     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00267-5     Document Type: Article

References (48)

1. Magnus K.A., Hazes B., Ton-That H., Bonaventura C., Bonaventurra J., Hol W.G.J. Proteins: Struct. Funct., Genet. 19:1994;302-309.
2. Magnus K.A., Ton-That H., Carpenter J.E. Chem. Rev. 94:1994;727-735.
3. Holm R.H., Kennepohl P., Solomon E.I. Chem. Rev. 96:1996;2239.
4. Karlin K.D., Kaderli S., Zuberbuehlerm A.D. Acc. Chem. Res. 30:1997;139.
5. Eckman N.C., Himmelright R.S., Solomon E.I. Proc. Natl Acad. Sci. 76:1979;2094-2098.
6. Thammann T.J., Loehr J.S., Loehr T.M. J. Am. Chem. Soc. 99:1977;4187-4189.
7. Himmelright R.S., Eickman N.C., LuBien C.D., Lerch K., Solomon E.I. J. Am. Chem. Soc. 102:1980;7339-7344.
8. Tyeklar Z., Jacobson R.R., Wei N., Murthy N.N., Zubieta J., Karlin K.D. J. Am. Chem. Soc. 115:1993;2677-2689.
9. Kitajima N., Fujisawa K., Fujimoto C., Moro-oka Y., Hashimoto S., Kitagawa T., Toriumi K., Tatsumi K., Nakamura A. J. Am. Chem. Soc. 114:1992;1277.
10. Fujisawa K., Tanaka M., Moro-oka Y., Kitajima N. J. Am. Chem. Soc. 116:1994;12 079-12 080.
11. Reim J., Krebs B. Angew. Chem., Int. Ed. 33:1994;1969-1971.
12. Mahapatra S., Halfen J.A., Wilkinson E.C., Pan G., Wang X., Young V.G., Cramer C.J., Que L. Jr., Tolman W.B. J. Am. Chem. Soc. 118:1996;11 555-11 574.
13. Tolman W.B. Acc. Chem. Res. 30:1997;227.
14. Ross P.K., Solomon E.I. J. Am. Chem. Soc. 112:1990;5871.
15. Baldwin M.J., Root D.E., Pate J.E., Fujisawa K., Kitajima N., Solomon E.I. J. Am. Chem. Soc. 114:1992;10 421-10 431.
16. Karlin K.D., Tyeklar Z., Farooq A., Haka M.S., Ghosh P., Cruse R.W., Gultneh Y., Hayes J.C., Toscano P.J., Zubieta J. Inorg. Chem. 31:1992;1436-1451.
17. Sanial I., Strange R.W., Blackburn N.J., Karlin K.D. J. Am. Chem. Soc. 113:1991;4692-4693.
18. Sanial I., Mahroof-Tahir M., Nasir M.S., Ghosh P., Cohen B.I., Gultneh Y., Cruse R.W., Farooq A., Karlin K.D., Liu S., Zubieta J. Inorg. Chem. 31:1992;4322.
19. Karlin K.D., Wei N., Jung B., Kaderli S., Niklaus P., Zuberbuehler A.D. J. Am. Chem. Soc. 115:1993;9506-9514.
20. Jung B., Karlin K.D., Zuberbuehler A.D. J. Am. Chem. Soc. 118:1996;3763-3764.
21. Solomon E.I., Tuczek F., Root D.E., Brown C.A. Chem. Res. 94:1994;827-856.
22. Solomon E.I., Baldwin M.J., Lawery M.D. Chem. Res. 92:1992;521-542.
23. Halfen J.A., Mahapatra S., Wilkinson E.C., Kaderli S., Young V.G. Jr, Que L. Jr, Zuberbuehler A.D., Tolman W.B. Science. 271:1996;1397.
24. Mahapatra S., Halfen J.A., Wilkinson E.C., Pan G., Cramer C.J., Que L. Jr, Tolman W.B. J. Am. Chem. Soc. 117:1995;8865.
25. Ross P.K., Solomon E.I. J. Am. Chem. Soc. 113:1991;3246-3259.
26. Maddaluno J., Giessner-Prettre C. Inorg. Chem. 30:1991;3439-3445.
27. Eisenstein O., Giessner-Prettre C., Maddaluno J., Stussi D., Weber J. Arch. Biochem. Biophys. 296:1992;247-255.
28. H. Mikosch, G.St. Nikolov, International Conference on Applications of DFT in Chemistry and Physics, 3-6 September Paris, 1995.
29. Bernardi F., Bottoni A., Casadio R., Fariselli P., Rigo A. Int. J. Quant. Chem. 58:1996;109-119.
30. Bernardi F., Bottoni A., Casadio R., Fariselli P., Rigo A. Inorg. Chem. 35:1996;5207-5212.
31. Cramer C.J., Smith B.A., Tolman W.B. J. Am. Chem. Soc. 118:1996;11 283-11 287.
32. M. Flock, K. Pierloot, International Conference on the Application of DFT in Chemistry and Physics, 2-6 September, Vienna, 1997, Poster Session p. 60.
33. Eisenstein O., Getlicherman H., Giessner-Prettre C., Maddaluno J. Inorg. Chem. 36:1997;3455-3460.
34. Liu X.-Y., Palacios A.A., Novoa J.J., Alvarez S. Inorg. Chem. 37:1998;1202-1212.
35. per Orlow P. Roos B.O. Lecture Notes in Quantum Chemistry. 1992;177 Springer, Berlin.
36. Siegbahn Per E.M. Adv. Chem. Phys. 93:1996;333.
37. Deeth R.J. Struct. Bonding. 82:1995;1-42.
38. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision D.3, Gaussian, Inc., Pittsburgh, PA, 1995. Implemented on SGI, Fachbereich Chemie, TU, Vienna.
39. Dodds K.D., Hehre W.J. J. Comput. Chem. 8:1987;861.
40. Hehre W.J., Radom J., Schleyer P.v.R., Pople J. Ab Initio Molecular Orbital Theory. 1985;Wiley, New York. p. 312.
41. Cotton F.A., Wilkinson G. Advanced Inorganic Chemistry. 4 :1980;Wiley, New York.
42. Wells A.F. Structural Inorganic Chemistry. 1986;Clarendon Press, Oxford. chaps. 12 and 13.
43. Salahub D.R. Transition metal atoms and dimers in ab initio methods. Lawley K.P. Quantum Chemistry. II:1987;Wiley, New York.
44. Ceulemands A., Vanquickenbourne L. Struct. Bonding. 71:1989;126. for a discussion of the displaced symmetry point group concept.
45. Ceulemans A., Beyens D., Vanquickenbourne L. J. Am. Chem. Soc. 106:1984;5824.
46. Foresman J.B., Frisch Æ. Exploring Chemistry with Electronic Structure Methods. 1993;Gaussian Inc, Pittsburgh, PA. p. 84.
47. Simmons C.J. New J. Chem. 17:1993;77-96.
48. Franson G., Lindberg B.K.S. Acta Chem. Scand. 1972;3969.