Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe-NO}6-8 Series: [Fe(NO)(cyclam-ac)]2+/+/0

Journal of the American Chemical Society

Volumn 126, Issue 16, 2004, Pages 5138-5153

  García Serres, Ricardo ^a   Grapperhaus, Craig A ^a,b   Bothe, Eberhard ^a   Bill, Eckhard ^a   Weyhermüller, Thomas ^a   Neese, Frank ^a   Wieghardt, Karl ^a  

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

^b UNIVERSITY OF LOUISVILLE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; PROBABILITY DENSITY FUNCTION; SOLUTIONS; X RAY CRYSTALLOGRAPHY;

ENERGETICS; MOLECULAR SPECIES;

BIOCHEMISTRY;

1,4,8,11 TETRAAZACYCLOTETRADECANE 1 ACETIC ACID; [TRIS(4 BROMOPHENYL)AMMONIUMYL]HEXACHLOROANTIMONATE; ACETIC ACID DERIVATIVE; ANION; ANTIMONY DERIVATIVE; CYCLAM; IRON DERIVATIVE; LIGAND; NITRIC OXIDE; NITROGEN DERIVATIVE; PHENYL GROUP; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTRON; ELECTRON SPIN RESONANCE; ELECTRONICS; ENERGY TRANSFER; GEOMETRY; INFRARED SPECTROSCOPY; MOSSBAUER SPECTROSCOPY; OXIDATION; PROTON TRANSPORT; SPECTROSCOPY; ULTRAVIOLET SPECTROSCOPY; X RAY CRYSTALLOGRAPHY;

EID: 1942456778     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja030645+     Document Type: Article

References (80)

1. (a) Enemark, J. H.; Feltham, R. D. Coord. Chem. Rev. 1974, 13, 339.
2. (b) Feltham, R. D.; Enemark, J. H. In Topics in Inorganic and Organometallic Stereochemistry; Geoffroy, G., Ed.; Eliel, E. L., Allinger, N. L., Vol. Eds.; Wiley & Sons: New York, 1981; Vol. 12, Topics in Stereochemistry.
3. (b) Feltham, R. D.; Enemark, J. H. In Topics in Inorganic and Organometallic Stereochemistry; Geoffroy, G., Ed.; Eliel, E. L., Allinger, N. L., Vol. Eds.; Wiley & Sons: New York, 1981; Vol. 12, Topics in Stereochemistry.
4. (c) Westcott, B. L.; Enemark, J. H. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; Wiley & Sons: New York, 1999; Vol. II, p 403.
5. (a) Zhang, Y.; Pavlosky, M. A.; Brown, C. A.; Westre, T. E.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1992, 114, 9189.
6. (b) Rodriguez, J. H.; Xia, Y.-M.; Debrunner, P. J. Am. Chem. Soc. 1999, 121, 7846.
7. Noodleman, L.; Baerends, E. J. J. Am. Chem. Soc. 1984, 106, 2316.
8. Brown, C. A.; Pavlosky, M. A.; Westre, T. E.; Zhang, Y.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1995, 117, 715.
9. Westre, T. E.; Di Cicco, A.; Filipponi, A.; Natoli, C. R.; Hedman, B.; Solomon, E. I.; Hodgson, K. O. J. Am. Chem. Soc. 1994, 116, 6757.
10. Wanner, M.; Scheiring, T.; Kaim, W.; Slep, L. D.; Baraldo, L. M.; Olabe, J. A.; Zális, S.; Baerends, E. J. Inorg. Chem. 2001, 40, 5704.
11. Sellmann, D.; Blum, N.; Heinemann, F. W.; Hess, B. A. Chem.-Eur. J. 2001, 7, 1874.
12. Li, M.; Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; Blum, N. ; Sellmann, D.; Wieghardt, K. Inorg. Chem. 2002, 41, 3444.
13. López, J. P.; Heinemann, F. W.; Prakash, R.; Hess, B. A.; Horner, O.; Jeandey, C.; Oddou, J.-L.; Latour, J.-M.; Grohmann, A. Chem.-Eur. J. 2002, 8, 5709.
14. Hauser, C.; Glaser, T.; Bill, E.; Weyhermüller, T.; Wieghardt, K. J. Am. Chem. Soc. 2000, 122, 4353.
15. Studer, M.; Kaden, T. Helv. Chim. Acta 1986, 69, 2081.
16. Rovira, C.; Kunc, K.; Hutter, J.; Ballone, P.; Parinello, M. J. Phys. Chem. A 1997, 101, 8914.
17. Lebrero, M. C. G.; Scherlis, D. A.; Estiu, G. L.; Olabe, J. A.; Estrin, D. A. Inorg. Chem. 2001, 40, 4127.
18. Patra, A.; Rowland, J. M.; Marlin, D. S.; Bill, E.; Olmstead, M. M.; Mascharak, P. Inorg. Chem. 2003, 42, 6812.
19. Einsle, O.; Messerschmidt, A.; Huber, R.; Kroneck, P. M. H.; Neese, F. J. Am. Chem. Soc. 2002, 124, 11737.
20. Grapperhaus, C. A.; Mienert, B.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Inorg. Chem. 2000, 39, 5306.
21. Meyer, K.; Bill, E.; Mienert, B.; Weyhermüller, T.; Wieghardt, K. J. Am. Chem. Soc. 1999, 121, 4859.
22. Sheldrick, G. M. SADABS; Universität Göttingen: Göttingen, Germany, 1994.
23. ShelXTL V.5; Siemens Analytical X-ray Instruments, Inc.: Madison, WI, 1994.
24. Sheldrick, G. M. ShelXL97; Universität Göttingen: Göttingen, Germany, 1997.
25. (a) Bosnich, B.; Poon, C. K.; Tobe, M. L. Inorg. Chem. 1965, 4, 1102.
26. (b) Adam, K. R.; Atkinson, I. M.; Lindoy, L. F. Inorg. Chem. 1997, 36, 480.
27. Grapperhaus, C. A.; Patra, A. K.; Mashuta, M. S. Inorg. Chem. 2002, 41, 1039.
28. Neese, F. ORCA - an ab initio, DFT and Semiempirical Electronic Structure Package, version 2.2, revision 46; Max-Planck Institut für Strahlenchemie: Mülheim, Germany, May 2003.
29. von Arnim, M.; Ahlrichs, R. J. Chem. Phys. 1999, 111, 9183.
30. Ahlrichs, R.; Bär, M.; Baron, H. P.; Bauemschmitt, R.; Böcker, S.; Ehrig, M.; Eichkorn, K.; Elliott, S.; Furche, F.; Haase, F.; Häser, M. ; Horn, H.; Huber, C.; Huniar, U.; Kattanek, M.; Kölmel, C.; Kollwitz, M.; May, K.; Ochsenfeld, C.; Ohm, H., Schäfer, A.; Schneider, U.; Treutler, O. ; von Arnim, M.; Weigend, F.; Weis, P.; Weiss, H. TurboMole-Program System for ab initio Electronic Structure Calculations, version 5.2; Universität Karlsruhe: Karlsruhe, Germany, 2000.
31. (a) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
32. (b) Becke, A. D. J. Chem. Phys. 1988, 84, 4524.
33. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
34. (a) Baerends, E. J.; Ellis, D. E.; Ros, R. Chem. Phys. 1973, 2, 41.
35. (b) Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 78, 3369.
36. (b) Vahtras, O.; Almlöf, J. E.; Feyereisen, M. W. Chem. Phys. Lett. 1993, 213, 514.
37. (c) Eichkorn, K.; Treutler, O.; Ohm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652.
38. (d) Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119.
39. Neugebauer, J.; Hess, B. A. J. Chem. Phys. 2003, 118, 7215.
40. Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin Trans. 1993, 2, 799-805.
41. Schäfer A.; Klamt, A.; Sattel, D.; Lohrenz, J. C. W.; Eckert, F. Phys. Chem. Chem. Phys. 2 2187-2193.
42. Klamt, A.; Jonas, V.; Burger, T.; Lohrenz, J. C. W. J. Phys. Chem. A 1998, 102, 5074-5085.
43. Marchenko, A. V.; Vedernikov, A. N.; Dye, D. F.; Pink, M.; Zaleski, J. M.; Caulton, K. G. Inorg. Chem. 2002, 41, 4087-4089.
44. Southern, J. S.; Green, M. T.; Hillhouse, G. L.; Guzei, I. A.; Rheingold, A. L. Inorg. Chem. 2001, 40, 6039-6046.
45. (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
46. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
47. Neese, F. Inorg. Chim. Acta 2002, 337, 181.
48. 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, Germany, 1990; Vol. 23.
49. Basis sets were obtained from the ftp server of the quantum chemistry group at the University of Karlsruhe (Karlsruhe, Germany) under http://www.chemie.uni-karlsruhe.de/PC/TheoChem/.
50. (a) Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
51. (b) Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
52. Dufek, P.; Blaha, P.; Schwarz, K. Phys. Rev. Lett. 1995, 75, 3545.
53. Neese, F. J. Chem. Phys. 2001, 11080.
54. Neese, F. J. Phys. Chem. A 2001, 105, 4290.
55. (e) Neese, F. J. Chem. Phys. 2003, 117, 3939.
56. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001; http://www.chem.wisc.edu/~nbo5.
57. Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. MOLEKEL 4.0; Swiss Center for Scientific Computing: Manno, Switzerland, 2000.
58. Patchkovskii, S.; Ziegler, T. Inorg. Chem. 2000, 39, 5354-5364.
59. Wyllie, G. R. A.; Scheidt, W. R. Chem. Rev. 2002, 102, 1067-1089.
60. Brown, J. M.; Cole, A. R. H.; Honey, F. R. Mol. Phys. 1972, 23, 287.
61. Siegel, M. W.; Celotta, R. J.; Hall, J. L.; Levine, J.; Bennett, R. A. Phys. Rev. A 1972, 6, 607.
62. NO = 1/2). Whether starting from an end-on or a side-on structure, the calculations converged back to a closed-shell species.
63. a values in solution are difficult to calculate (our attempts using isodesmic reactions indicated a strong dependence of the results on proton donor) such that one cannot reliably estimate the likeliness of protonation from theory alone.
64. The harmonic frequencies calculated with the BP functional are generally known to compare favorably with experimentally measured fundamental frequencies. This is based on a partial cancellation of errors since the experimental frequencies would have to be corrected for anharmonicities to be strictly comparable to the theoretical numbers.29 However, the anharmonicity corrections are unknown for molecules of the size studied in this work. We therefore directly compare the calculated frequencies with the experimental vibrational frequencies as observed by IR spectroscopy. The experimentally observed shifts within the series of FeNO complexes and in the isotopic labeling experiments are sufficiently large to be unambiguously correlated with the theoretical numbers.
65. Wieghardt, K. Adv. Inorg. Bioinorg. Mech. 1984, 3, 213-274.
66. Tronc, M.; Huetz, A.; Landau, M.; Pichou, F.; Reinhardt, J. J. Phys. B 1975. 8, 1160.
67. Gütlich, P.; Link, R.; Trautwein, A. Mössbauer Spectroscopy and Transition Metal Chemistry; Springer: Heidelberg, New York, 1978.
68. (a) Hori, H.; Ikeda,-Saito, M.; Yonetani, T. J. Biol. Chem. 1981, 256, 7849.
69. (b) Kappl, R.; Hüttermann, J. Isr. J. Chem. 1989, 29, 73.
70. Munzarova, M. L.; Kaupp, M. J. Phys. Chem. A 1999, 103, 9966.
71. Neese, F.; Solomon, E. I. In Magnetoscience - From Molecules to Materials; Miller, J. S., Drillon, M., Eds.; Vol. IV, pp 345-466.
72. McGarvey, B. R.; Ferro, A. A.; Tfouni, E.; Bezerra, C. W. B.; Bagatin, I.; Franco, D. W. Inorg. Chem. 2000, 39, 3577.
73. (a) Brown, R. L.; Radford, H. E. Phys. Rev. 1966, 147, 6-12.
74. (b) Margenau, H.; Henry, A. Phys. Rev. 1950, 78, 587-592.
75. (c) Beringer, R.; Castle, J. G. Phys. Rev. 1950, 78, 581-586.
76. (a) Wasser, I. M.; de Vries, S.; Moënne-Loccoz, P.; Schröder, I.; Karlin, K. D. Chem. Rev. 2002, 102, 1201.
77. (b) Ford, P. C.; Lorkovic, I. M. Chem. Rev. 2002, 102, 993.
78. (c) Einsle, O.; Messerschmidt, A.; Stach, P.; Bourenkov, G. P.; Bartunik, H. D.; Huber, R.; Kroneck, P. M. H. Nature 1999, 400, 476.
79. (d) Daiber, A.; Nauers, T.; Takaya, N.; Kudo, T.; Weber, P.; Hultschig, C.; Shoun, H.; Ullrich, V. J. Inorg. Biochem. 2002, 88, 343.
80. (e) Silaghi-Dumitrescu, R. Eur. J. Inorg. Chem. 2003, 6, 1048.