Electronic and molecular structure of high-spin d4 complexes: Experimental and theoretical study of the [Cr(D2O)6] 2+ cation in tutton's salts

Journal of the American Chemical Society

Volumn 126, Issue 50, 2004, Pages 16639-16652

  Dobe, Christopher ^a   Noble, Christopher ^a   Carver, Graham ^a   Tregenna Piggott, Philip L W ^a   McIntyre, Garry J ^b   Barra, Anne Laure ^c   Neels, Antonia ^d   Janssen, Stefan ^e   Juranyi, Fanni ^e,f  

^a UNIVERSITY OF BERN   (Switzerland)

^b INSTITUT LAUE LANGEVIN   (France)

^c CNRS   (France)

^d UNIVERSITY OF NEUCHÂTEL   (Switzerland)

^e PAUL SCHERRER INSTITUTE   (Switzerland)

^f SAARLAND UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPLEXATION; CRYSTALLOGRAPHY; ELECTRONIC STRUCTURE; HAMILTONIANS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; NEUTRON SCATTERING; PARAMAGNETIC RESONANCE;

ANISOTROPIC STRAINS; CESIUM SALTS; INELASTIC NEUTRON SCATTERING (INS); TEMPERATURE VARIATIONS;

SALTS;

AMMONIA; CATION; CESIUM; CHROMIUM; RUBIDIUM; SODIUM CHLORIDE;

ANISOTROPY; ARTICLE; CHEMICAL STRUCTURE; CRYSTALLOGRAPHY; NEUTRON SCATTERING; STEREOCHEMISTRY; TEMPERATURE DEPENDENCE;

EID: 11444257487     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja046095c     Document Type: Article

References (65)

1. Smith, G. M.; Riedi, P. C. Electron Paramagn. Reson. 2000, 17, 164-204.
2. Basler, R.; Tregenna-Piggott, P. L. W.; Andres, H.; Dobe, C.; Gudel, H.; Janssen, S.; McIntyre, G. J. J. Am. Chem. Soc. 2001, 123, 3377-3378.
3. Vongtragool, S.; Gorshunov, B.; Dressel, M.; Krzystek, J.; Eichhorn, D. M.; Telser, J. Inorg. Chem. 2003, 42, 1788-1790.
4. Pavel, E. G.; Solomon, E. I. Recent Advances in Magnetic Circular Dichroism Spectroscopy. In Spectroscopic Methods in Bioinorganic Chemistry; Solomon, E. I., Hodgson, K. O., Eds.; ACS Symposium Series 692; American Chemical Society: Washington, DC, 1998; pp 119-135.
5. Gaitesehi, D.; Sorace, L.; Sessoli, R.; Barra, A. L. Appl. Magn. Reson. 2001, 21, 299-310.
6. Krzystek, J.; Yeagle, G. J.; Park, J.-H.; Brilt, R. D.; Meisel, M. W.; Brunel, L.-C.; Telser, J. Inorg. Chem. 2003, 42, 4610.
7. Telser, J.; Pardi, L. A.; Krzystek, J.; Brunel, L.-C. Inorg. Chem. 1998, 37, 5769.
8. Telser, J.; Pardi, L. A.; Krzystek, J.; Brunel, L.-C. Inorg. Chem. 2000, 39, 1834.
9. Dobe, C.; Andres, H.; Tregenna-Pisgott, P.; Mossin, S.; Weihe, H.; Janssen, S. Chem. Phys. Lett. 2002, 362, 387.
10. Henning, R. W.; Schultz, A. J.; Hitchman, M. A.; Kelly, G.; Astley, T. Inorg. Chem. 2000, 39, 765.
11. Cotton, F. A.; Daniels, L. M.; Murillo, C. A.; Quesada, J. F. Inorg. Chem. 1993, 32, 4861.
12. Araya, M. A.; Cotton, F. A.; Daniels, L. M.; Falvello, L. R.; Murillo, C. A. Inorg. Chem. 1993, 32, 4853.
13. Figgis, B. N.; Kucharski, E. S.; Reynolds, P. A. Acta Crystallogr. 1990, B46, 577.
14. Figgis, B. N.; Kucharski, E. S. Acta Crystallogr. 1991, C47, 419.
15. Hathaway, B. J.; Hewat, A. W. J. Solid State Chem. 1984, 51, 364.
16. Riley, M. J.; Hitchman, M. A.; Mohammed, A. W. J. Chem. Phys. 1987, 87, 3766.
17. Cotton, F. A.; Falvello, L. R.; Murillo, C. A.; Quesada, J. F. J. Solid State Chem. 1992, 96, 192.
18. Sham, T. K.; Hastings, J. B.; Perlman, M. L. Chem. Phys. Lett. 1981, 83, 391.
19. Earnshaw, A.; Larkworthy, L. F.; Patel, K. C.; Beech, G. J. Chem. Soc. A 1969, 1334.
20. Earnshaw, A.; Larkworthy, L. F.; Patel, K. C. Chem. Commun. 1966, 7, 181.
21. Fackler, J. P.; Holah, D. G. Inorg. Chem. 1965, 4, 954.
22. Runciman, W. A.; Syme, R. W. G. Philos. Mag. 1963, 8, 605.
23. Lim, P. E.; Stout, J. W. J. Chem. Phys. 1975, 63, 4886.
24. Abragam, A.; Pryce, M. H. L. Proc. R. Soc. A 1951, 205, 142.
25. Ono, K.; Koide, S.; Sekiyama, H.; Abe, H. Phys. Rev. 1954, 96, 38.
26. Ono, K. J. Phys. Soc. Jpn. 1957, 12, 1231.
27. Jablonski, R. Mater. Res. Bull. 1973, 8, 909.
28. Boonman, M.; Mac, W.; Twardowski, A.; Wittlin, A.; van Bentum, P. J. M.; Maan, J. C. Phys. Rev. B 2000, 61, 5358.
29. Masters, V. M.; Riley, M. J.; Hitchman, M. A. Inorg. Chem. 2001, 40, 843.
30. Mesot, J.; Janssen, S.; Holitzner, L.; Hemnelmann, R. J. Neutron Res. 1996, 3, 293.
31. Wilkinson, C.; Cowan, J. A.; Myles, D. A. A.; Cipriani, F.; Mcintyre, G. J. Neutron News 2002, 13, 37.
32. Campbell, J. W.; Hao, Q.; Harding, M. M.; Nguti, N. N.; Wilkinson, C. J. Appl. Crystallogr. 1998, 31, 496.
33. Wilkinson, C.; Khamis, H. W.; Stansfield, R. F. D.; McIntyre, G. J. J. Appl. Crystallogr. 1988, 21, 471.
34. Campbell, J.; Habash, J.; Helliwell, J. R.; Moffat, K. Protein Crystallogr. 1986, 18, 23.
35. Matthewman, J. C.; Thompson, P.; Brown, P. J. J. Appl. Crystallogr. 1982, 15, 167.
36. Becker, P.; Coppens, P. Acta Crystallogr. 1974, A30, 129.
37. Becker, P.; Coppens, P. Acta Crystallogr. 1975, A31, 417.
38. Sears, V. F. Methods Exp. Phys. 1986, 23A, 521.
39. Rodriguez-Carvajal, J. FULLPROF, version 2.00, Nov2001-LLB, unpublished.
40. X-Area VI.I7 and X-RED32 VI.04 Software; Stoe & Cie, GmbH: Darmstadt, Germany.
41. Sheldrick, G. M. Acta Crystallogr. A46, 467-273.
42. Sheldrick, G. M. SHELXL-97: Program for Crystal Structure Refinement; University of Göttingen: Göttingen, Germany, 1997.
43. Spek, A. L. Acta Crystallogr. 1990, A46, C34.
44. Muller, F.; Hopkins, A.; Coron, N.; Grynberg, M.; Brunel, L. C.; Martinez, G. Rev. Sci. Instrum. 1989, 60, 3681.
45. (b) Barra, A. L.; Brunel, L. C.; Robert, J. B. Chem. Phys. Lett. 1990, 165, 107.
46. Glerup, J.; Weihe, H. Acta Chem. Scand. 1991, 444.
47. Sugano, S.; Tanabe, Y.; Kamimura, H. Multiplets of Transition Metal Ions In Crystals; Academic Press: New York, 1970; p 305.
48. Cohen-Tannoudji, C.; Diu, B.; Laloe, F. Quantum Mechanics; Wiley-Interscience: New York, 1977; Vol. 1, Chapter V, p 488.
49. Tregenna-Piggott, P. L. W. Adv. Quantum Chem. 2003, 44, 461.
50. Silver, B. L.; Getz, D. J. Chem. Phys. 1978, 61, 638.
51. -13 s.
52. Squires, G. L. Thermal Neutron Scattering; Cambridge University Press: New York, 1978.
53. Brown, P. J. International Tables for Crystallography C; Kluwer Academic Publishers: Dordrecht, The Netherlands; Chapter 4.4.5, p 391.
54. Petrashen, V. E.; Yablokov, Y. V.; Davidovich, R. L. Phys. Status Solidi B 1980, 101, 117.
55. Dobe, C.; Carver, G.; Tregenna-Piggott, P. L. W.; McIntyre, G. J.; Augustyniak-Jablokow, M. A.; Riley, M. J. Inorg. Chem. 2003, 42, 8524.
56. Whitnall, J. M.; Kennard, C. H. L. J. Solid State Chem. 1977, 22, 379-383.
57. Tregenna-Piggott, P. L. W.; Weihe, H.; Barra, A.-L. Inorg. Chem. 2003, 42, 8504.
58. Bendix, J. LIGFIELD, version 0.92; Department of Chemistry, H. C. Orsted Institute, University of Copenhagen: Copenhagen, Denmark.
59. Bendix, J.; Brorson, M.; Schaeffer, C. E. Inorg Chem. 1993, 32, 2838-2849.
60. Carver, G.; Dobe, C.; Tregenna-Piggott, P. L. W. Unpublished work.
61. (b) Rajagopal, P.; Aruldhas, G. J. Solid State Chem. 1989, 80, 303-307.
62. (c) Barashkov, M. V.; Zazhogin, A. A.; Komyak, A. I.; Shashkov, S. N. J. Appl. Spectrosc. 2000, 67, 605-611.
63. Hitchman, M. A.; Yablokov, Y. V.; Petrashen, V. E.; Augustyniak-Jablokov, M. A.; Stratemeier, H.; Riley, M. J.; Lukaszewicz, K.; Tomaszewski, P. E.; Pietraszko, A. Inorg. Chem. 2002, 41, 229.
64. Marciniak, M.; Hoffmann, S. K.; Augustyniak, M. A.; Hilczer, W. Phys. Status Solidi B 1995, 191, 201.
65. Hitchman, M. A.; Maaskant, W.; Plas, J.; Simmons, C. J.; Stratemeier, H. J. Am. Chem. Soc. 1999, 121, 1488.