Structure, disorder, and molecular dynamics in Zn(D,L-histidine)2: EPR of copper ion dopants, X-ray diffraction, and calorimetric studies

Journal of Physical Chemistry A

Volumn 105, Issue 6, 2001, Pages 1074-1085

  Dalosto, Sergio D ^a   Calvo, Rafael ^a,b   Pizarro, José L ^b   Arriortua, María I ^a  

^a UNIVERSIDAD NACIONAL DEL LITORAL   (Argentina)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALORIMETRY; COPPER; ELECTRONIC STRUCTURE; MAGNETIC FIELD EFFECTS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PARAMAGNETIC RESONANCE; SPECIFIC HEAT OF SOLIDS; THERMAL EFFECTS; X RAY CRYSTALLOGRAPHY; X RAY POWDER DIFFRACTION;

CALORIMETRIC MEASUREMENTS; COPPER ION DOPANTS; DISORDER;

SEMICONDUCTING ZINC COMPOUNDS;

EID: 0035249149     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003167n     Document Type: Article

References (72)

1. Abragam, A.; Bleaney, B. Electron Paramagnetic Resonance of Transition Ions; Oxford University Press: London, 1970.
2. Fujimoto, M. The Physics of Structural Phase Transitions; Springer: Berlin, 1997; Chapters 8 and 9.
3. Bersuker, I. B. Electronic Structure and Properties of Transition Metal Compounds. Introduction to the Theory; Wiley: New York, 1996.
4. Bleaney, B.; Ingram, D. J. E. Proc. R. Soc. Ser. A 1950, 63, 408.
5. O'Brien, M. C. M. Proc. R. Soc. London A 1964, 281, 323.
6. Ham, F. S. In Electron Paramagnetic Resonance; Geschwind, S., Ed.; Plenum: New York, 1972; p 1.
7. Silver, B. L.; Getz, D. J. Chetn. Phys. 1974, 61, 638.
8. Bersuker, I. B. The John-Teller Effect and Vibrante Interactions in Modem Chemistry; Plenum: New York, 1984.
9. Riley, M. J.; Hitchman, M. A.; Reinen, D. Chem. Phys. 1986, 702, 11.
10. Riley, M. J.; Hitchman, M. A.; Mohammed, A. W. J. Chem. Phys. 1987, 87, 3766.
11. Bebendorf, J.; Bürgi, H. B.; Gamp, E.; Hitchman, M. A.; Murphy, A.; Reinen, D.; Riley, M. J.; Stratemeier, H. Inorg. Chem. 1996, 35, 7419.
12. Hoffmann, S. K.; Goslar, J.; Hilczer, W.; Agustyniak, M. A.; Marciniak, M. J. Phys. Chem. 1998, 102, 1697.
13. Lippard, S. J.; Berg, J. M. Principles of Bioinorganic Chemistry; University Science Books: Mill Valley, CA, 1994.
14. Harding, M. M.; Cole, S. J. Acta Crystallogr. 1963, 16, 643.
15. Weitzel, G.; Schneider, F.; Fretzdorff, A. M.; Heyke, H. E. HoppeSeyl. Z. 1957, 307, 14.
16. Kretsinger, R. H.; Cotton, F. A.; Bryan, R. F. Acta Crystallogr. 1963, 16, 651.
17. Candlin, R.; Harding, M. M. J. Chem. Soc. A 1967, 421.
18. Kistenmacher, T. J. Acta Crystallogr. B 1972, 28, 1302.
19. Harding, M. M.; Long, H. A. J. Chem. Soc. (A) 1968,2554.
20. Candlin, R.; Harding, M. M. J. Chem. Soc. (A) 1970, 384.
21. Candlin, R.; Harding, M. M. J. Chem. Soc. 1967, 421.
22. Fuess, H.; Bartunik, H Acta Crystallogr. B 1976, 32, 2803.
23. Frazer, K. A.; Harding, M. M. J. Chem. Soc A 1967,415.
24. Sakurai, T.; Iwasaki, H.; Katano, T.; Nakahashi, Y. Acta Crystallogr. B 1978, 34, 660.
25. Shvelashvili, A. E.; Zedelashvili, E. N.; Beshkenadze, I. A.; Svanidze, O. P.; Miminoshvili, E. B.; Koberidze, N. A. Soobshch. Akad. Nauk. Cruz. SSR 1984, 116, 521.
26. Evertsson, B. Acta Crystallogr. B 1969,25,30.
27. Camerman, D. N.; Fawcett, J. K.; Knick, T. P. A.; Sarkar, B.; Camerman, A. J. Am. Chem. Soc.-1978, 700, 2690.
28. Takeda, K.; Arata, Y.; Fujiwara, J. J. Chem. Phys. 1970, 53, 854.
29. Fujimoto, M.; Janecka, J. J. Chem. Phys. 1971, 55, 1152.
30. Fujimoto, M.; Wylie, L. A.; Saito, S. J. Chem. Phys. 1973, 58, 1273.
31. Hirasawa, R.; Kon, H. J. Chem. Phys. 1972, 56, 4467.
32. Calvo, R.; Oseroff, S. B.; Abache, H. C. J. Chem. Phys. 1980, 72, 760.
33. Rockenbauer, A.; Györ, M.; Szabó-Plánka, T. J. Chem. Phys. 1987, 86, 976.
34. Steren, C. A.; Calvo, R.; Piro, O.; Rivero, B. E. Inorg. Chem. 1989, 28, 1933.
35. Colaneri, M. J.; Potenza, J. A.; Schugar, H. J.; Peisach, J. J. Am. Chem. Soc. 1990, 772, 9451.
36. Colaneri, M. J.; Peisach, J. J. Am. Chem. Soc. 1992, 114, 5335.
37. Brondino, C. D.; Casado, N. M. C.; Passeggi, M. C. G.; Calvo, R. Inorg. Chem. 1993, 32, 2078.
38. Colaneri, M. J.; Peisach, J. J. Am. Chem. Soc. 1995, 777, 6308.
39. Dalosto, S. D.; Calvo, R.; Piro, O. E.; Castellano, E. E. J. Inorg. Biochem. 1999, 77, 155.
40. Massa, M. B.; Dalosto, S. D.; Ferreyra, M. G.; Labadie, G.; Calvo, R. J. Phys. Chem. A 1999, 705, 2606.
41. International Tables for X-ray Crystalography: Vol. A, Space Group Symmetry; Kynoch Press: Birmingham, UK, 1974; Vol. I, p 101.
42. Sheldrix, G. M. Shelxs86, Program for the Solution of Crystal . Structures; University of Göttingen: Göttingen, Germany, 1985.
43. Sheldrix, G. M. Shelxl93, Program for the Refinement of Crystal Structures; University of Göttingen, Germany, 1993.
44. Spek, A. L. PLATON94, Program for the automated analysis of molecular geometry; University of Utrech, The Netherlands, 1994.
45. Isaacson, R. A.; Lulich, C.; Oseroff, S. B.; Calvo, R. Rev. Sci. Instrum. 1980, 57, 109.
46. Feher, G. Bell Syst. Techn. J. 1957, 36, 449.
47. Weil, J. A. J. Magn. Reson. 1975, 18, 113.
48. Weil, J. A.; Bolton, J. R.; Wertz, J. E. Electron Paramagnetic Resonance. Elementary Theory and Practical Applications; Wiley: New. York, 1994, Ch. 6.
49. Weger, M. Bell Syst. Techn. J. 1960, 39, 1013.
50. Simulations of the spectra observed with the magnetic field applied in symmetry-related orientations allow to estimate 50 ± 5% populations for each site.
51. Anderson.P. W. J. Phys. Soc. Jpn. 1954, 9, 316.
52. Clough, S.; Hill, J. R. J. Phys. C: Solid State Phys. 1975,8,2274.
53. Bang, L. S.; Buisson, R.; Williams, F. I. B. J. Phys. 1974,35,49.
54. Hoffmann, S. K.; Goslar, J. Acta Phys. Polon. 1979, 55, 471.
55. Gill, J. C. J. Phys. C 1975, 8, 4203.
56. Sack, R. A. Mol. Phys. 1958, 7, 163.
57. Abragam, A. The Principles of Nuclear Magnetism; Oxford University Press: London, 1961.
58. Blume, M. Phys. Rev. 1968, 174, 351.
59. Hopping is a fast dynamical process that does not depend on the nuclear spin orientation.
60. Tinoco, I.; Sauer, K.; Wang, J. C. Physical Chemistry. Principles and Applications in Biological Sciences; Prentice Hall: Upper Saddle River, 1995; Chapter 7.
61. Riley, M. J.; Hitchman, M. A.; Mohammed, A. W. J. Chem. Phys. 1987, 87, 3766.
62. Astley, T.; Headlam, H.; Hitchman, M. A.; Keene, F. R.; Pilbrow, J.; Stratemeier, H.; Tiekink, E. R. T.; Zhong, Y. C. J. Chem. Soc., Dalton Trans. 1995, 3809.
63. We assume that the effective mass of the N(2) imidazole nitrogens (related to the mass of the imidazole ring) is larger, and consequently these ligands are more difficult to move.
64. Jahn, H. A.; Teller, E. Proc. R. Soc. 1937, A767, 220.
65. NMR and detailed specific heat measurements performed by P. R. Levstein et al. (to be published) would prove this assumption.
66. Solomon, E. I.; Baldwin, M. J.; Lowery, M. D. Chem. Rev. 1992, 92, 521.
67. Holm, R. H.; Kennepohl, P.; Solomon, E. I. Chem. Rev. 1996, 96, 2239.
68. Kaim, W.; Rail, J. Angew. Chem., Int. Ed. Eng. 1996, 35, 43.
69. Lewis, W. B.; Alei, M.; Morgan, L. O. J. Chem. Phys. 1966, 44, 2409.
70. Froncisz, W.; Hyde, J. S. J. Chem. Phys. 1980, 73, 3123.
71. Hyde, J. S.; Froncisz, W. Annu. Rev. Biophys. Bioeng. 1982, 77, 391.
72. Aqualino, A.; Brill, A. S.; Bryce, G. F.; Gerstman, B. S. Phys. Rev. A 1991, 44, 5257.