Electronic structure of binuclear mixed valence copper azacryptates derived from integrated advanced EPR and DFT calculations

Journal of the American Chemical Society

Volumn 128, Issue 6, 2006, Pages 2017-2029

  Kababya, Shifra ^a   Nelson, Jane ^b   Calle, Carlos ^d   Neese, Frank ^c   Goldfarb, Daniella ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b LOUGHBOROUGH UNIVERSITY   (United Kingdom)

^c MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^d ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONIC STRUCTURE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; REDOX REACTIONS; SOLUTIONS;

COPPER COMPLEXES; ENDOR SPECTRA; REDOX STATE;

COPPER COMPOUNDS;

COPPER 63; COPPER 65; COPPER AZACRYPTATE DERIVATIVE; COPPER COMPLEX; COPPER ION; CYTOCHROME C OXIDASE; DEUTERIUM; LIGAND; NITROGEN 14; NITROUS OXIDE REDUCTASE; PROTON; RADIOISOTOPE; UNCLASSIFIED DRUG;

ARTICLE; DENSITY FUNCTIONAL THEORY; DISSOLUTION; ELECTRON; ELECTRON NUCLEAR DOUBLE RESONANCE; ELECTRON SPIN RESONANCE; FREEZING; HYPERFINE SUBLEVEL CORRELATION SPECTROSCOPY; MAGNETISM; MOLECULAR STABILITY; OXIDATION REDUCTION STATE; SIMULATION; SPECTROSCOPY;

EID: 33244491486     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja056207f     Document Type: Article

References (61)

1. Kroneck P. M. H. In Handbook of Metalloproteins; Messerschmidt, A., Huber, R., Poulos, T., Wieghart, K., Eds.; John Wiley and Sons: NY, 2001; Vol. 2, pp 1333-1341.
2. Kroneck, P. M. H.; Antholin, W. E.; Kastraul, D. H. W.; Buss, G.; Steffens, G. C. M.; Zumft, W. G. FEBS Lett 1990, 268, 274-276.
3. Wilmanns, M.; Lappalainen, P.; Kelly, M.; Saureriksson, E.; Saraste, M. Proc. Natl. Acad. Sci. U.S.A. 1995, 92, 11955-11959.
4. Iwata, S.; Ostermeier, C. O.; Ludwing, B.; Michel, H. Nature 1995, 376, 660-669.
5. Tsukihara, T.; Aoyama, H.; Yamashita, E.; Tomizaki, T.; Yamoguchi, H.; Shinzawa-Itoh, K.; Nakashima, R.; Yaonon, R.; Yoshikawa, S. Science 1995, 269, 1069-1074.
6. Brown, K.; Tegoni, M.; Prudencio, M.; Pereira, A. S.; Besson, S.; Moura, J. J.; Moura, I.; Cambillau, C. Nat. Struct. Biol. 2000, 7, 191-195.
7. Houser, R. P.; Young, V. G., Jr.; Tolman, W. B. J. Am. Chem. Soc. 1996, 118, 2101-2102
8. Hardding, C. J.; McKee, V.; Nelson, J. J. Am. Chem. Soc. 1991, 113, 9684-9685.
9. Harding, C. J.; Nelson, J.; Symons, M. C. R.; Wyatt, J. J. Chem. Soc., Chem. Commun. 1994, 2499-2500.
10. Farrar, J.; McKee, V.; Al-Obaidi, A. H. R.; McGarvey, J. J.; Nelson, J.; Thomson, A. Inorg. Chem. 1995, 34, 1302-1303.
11. Charnock, J. M.; Dreusch, A.; Korner, H.; Neese, F.; Nelson, J.; Kannt, A.; Michel, H.; Garner, C. D.; Kroneck, P. M. H.; Zumft, W. G. Eur. J. Biochem. 2000, 267, 1368-1381.
12. Neese, F.; Zumft, W. G.; Antholine, W. E.; Kroneck, P. M. H. J. Am. Chem. Soc. 1996, 118, 8692-8699.
13. Farrar, J.; Neese, F.; Lappalainen, P.; Kroneck, P. M. H.; Saraste, M.; Zumft, W. G.; Thomson, A. J. J. Am. Chem. Soc. 1996, 118, 11501-11514.
14. Neese, F.; Kappl, R.; Zumft, W. G.; Hüttermann, J.; Kroneck, P. M. H. J. Biol. Inorg. Chem. 1998, 1, 53-67.
15. Farrar, J.; Grinter, R.; Neese, F.; Nelson, J.; Thomson, A. J. Chem. Soc., Dalton Trans. 1997, 4083-4087.
16. Gamelin, D. R.; Randall, D. W.; Hay, M. T.; Houser, R. P.; Mulder, T. C.; Canters, G. W.; de Vries; Tolman, W. B.; Lu, Y.; Solomon, E. I. J. Am. Chem. Soc. 1998, 120, 5246-63.
17. Epel, B.; Slutter, C. S.; Neese, F.; Kroneck, P. M. H.; Zumft, W. G.; Pecht, I.; Farver, O.; Lu, Y.; Goldfarb, D. J. Am. Chem. Soc. 2002, 124, 8152-8162.
18. Baute, D.; Goldfarb, D. J. Phys. Chem. A 2005, 109, 7865-7871.
19. Neese, F. Curr. Opin. Chem. Biol. 2003, 7, 125-135.
20. Baute, D.; Arieli, D.; Neese, F.; Zimmerman, H.; Weckuysen, B. M.; Goldfarb, D. J. Am. Chem. Soc. 2004, 126, 11733-11745.
21. Al-Obaidi, A. H. R.; Baranovich, G.; Coates, C.; Coyle, J.; McGarvey, J. J.; McKee, V.; Nelson, J. Inorg. Chem. 1998, 37, 3567-3574.
22. Gromov, I.; Krymov, V.; Manikandan, P.; Arieli, D.; Goldfarb, D. J. Magn. Reson. 1999, 139, 8-17.
23. Epel, B.; Goldfarb, D. J. Magn. Res. 2000, 146, 196-203.
24. Neese, F. Electronic Structure and Spectroscopy of Novel Copper Chromophores in Biology. Ph.D. Thesis, University of Konstanz, 1997.
25. Epel, B. http://www.geocities.com/boep777/.
26. Stefan Stoll. Spectral Simulations in Solid-State EPR. Ph.D. Thesis, ETH Zurich, 2003 (http://www.easyspin.ethz.ch/).
27. Goldfarb, D.; Epel, B.; Zimmermann, H.; Jeschke, G. J. Magn. Reson. 2004, 168, 75-87.
28. Szosenfogel, R.; Goldfarb, D. Mol. Phys. 1998, 95, 1295-1308.
29. Goldfarb, D.; Fauth, J. M.; Tor, Y.; Shanzer, A. J. Am. Chem. Soc. 1991, 113, 1941-1948.
30. Neese, F. ORCA-an ab initio, Density Functional and Semiempirical Program Package, version 2.4, revision 26; Max Planck Institut für Bioanorganische Chemie: Mülheim an der Ruhr, 2004.
31. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
32. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
33. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835.
34. Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119-124.
35. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-290.
36. Neese, F. Theor. Inorg. Chim. Acta 2002, 337, 181-192.
37. Ahlrichs, R. and co-workers, 2001, ftp.chemie.uni-karlsruhe.de/pub/basen.
38. Neese, F. J. Phys. Chem. A 2001, 105, 4290-4299.
39. Neese, F. J. Chem. Phys. 2001, 115, 11080-11096.
40. Neese, F. J. Chem. Phys. 2003, 118, 3939-3948.
41. Kaupp, M.; Reviakine, R.; Malkina, O. L.; Arbuznikov, A.; Schimmelpfennig, B.; Malkin, V. J. Comput. Chem. 2001, 23, 794-803.
42. Neese, F. Inorg. Chim. Acta 2002, 337, 181-192.
43. Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR basic principles and progress; Diehl, P., Fluck, E., Günther, H., Kosfield, R., Seeling, J., Eds.; Springer: Heidelberg, 1990.
44. Barone, V. In Recent Advances in Density Functional Methods (Part 1); Chong, D. P., Ed.; World Scientific Publishing Co.: 1995; Chapter 8, pp 287-334.
45. Luzanov, A. V.; Babich, E. N.; Ivanov, V. V. THEOCHEM 1994, 311, 211-220.
46. Koseki, S.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. 1992, 96, 10768-10772.
47. Neese, F. J. Chem. Phys. 2005, 122, 34107-34113.
48. Hess, B. A.; Marian, C. M.; Wahlgren, U.; Gropen, O. Chem. Phys. Lett. 1996, 251, 365-371.
49. Schatz, P. N. In Mixed Valence Compounds: Brown, R. D., Ed.; D. Reidel Pub.: 1980; pp 115-150.
50. Ammeter, J. Chimia 1968, 22, 469-473 and Dissertation Eidgenössische Technische Universität Zurich 1969.
51. Rüdenberg, K. Rev. Mod. Phys. 1962, 34, 326-376.
52. Feinberg, M. J.; Rüdenberg, K.; Mehler, E. L. Adv. Quantum Chem. 1970, 5, 27-98.
53. Feinberg, M. J.; Rüdenberg, K. J. Chem. Phys. 1971, 59, 1493-1511.
54. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 225-320.
55. Solomon, E. I.; Lowery, M. D. In The Chemistry of Copper and Zinc Triads; Welch, A. J., Chapman, S. K., Eds.; Special Publication-Royal Society of Chemistry: 1993; Vol. 131, pp 12-29.
56. Szylagyi, R. K.; Metz, M.; Solomon, E. I. J. Phys. Chem. A 2002, 106, 2994-3007.
57. Patchkovskii, S.; Autschbach, J.; Ziegler, T. J. Chem. Phys. 2001, 115, 26-42.
58. The so-called "best fit" simulated spectra were obtained by interactive "eye fitting" simulation searching for the parameters that reproduce best the experimental spectra, rather than by an automated least-squares analysis.
59. Michal, C. A.; Wehman, J. C.; Jelinski; L. W. J. Magn. Reson. B 1996, 111, 31-39.
60. Usha, M. G.; Peticolas, W. L.; Wittebort, R. J. Biochemistry 1991, 30, 3955-3962.
61. DFT values are not listed in Tables 4 and 5 for protons b and b′ since they cannot be assigned to specific protons, because there are too many weakly coupled protons.