Extension of the experimental electron density analysis to metastable states: A case example of the spin crossover complex Fe(btr)2(NCS) 2·H2O

Journal of the American Chemical Society

Volumn 128, Issue 42, 2006, Pages 13921-13931

  Legrand, Vincent ^a,b   Pillet, Sébastien ^a   Souhassou, Mohamed ^a   Lugan, Noël ^a,c   Lecomte, Claude ^a  

^a Nancy University CNRS   (France)

^b INSTITUT LAUE LANGEVIN   (France)

^c LCC LABORATOIRE DE CHIMIE DE COORDINATION   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON DENSITY MEASUREMENT; HYDROGEN BONDS; MOLECULES; QUENCHING; TOPOLOGY; WATER; X RAY DIFFRACTION;

ELECTRON CONFIGURATIONS; ELECTRON DEFORMATION DENSITIES; METASTABLE STATES; SPIN CROSSOVER;

IRON COMPOUNDS;

COORDINATION COMPOUND; HYDROGEN; IRON COMPLEX; NITROGEN; THIOCYANIC ACID DERIVATIVE; WATER;

ANALYSIS; ARTICLE; COVALENT BOND; ELECTRIC POTENTIAL; ELECTRON; ELECTRON DENSITY ANALYSIS; FORCE; MOLECULAR INTERACTION; MOLECULAR STABILITY; QUANTUM THEORY; TEMPERATURE; X RAY DIFFRACTION;

EID: 33750370892     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja064355f     Document Type: Article

References (65)

1. Coppens, P. X-ray Charge Densities and Chemical Bonding; IUCr/Oxford University Press: Oxford, UK, 1997.
2. Bader, R. F. W. Atoms in molecules: a quantum theory; International Series of Monographs in Chemistry 22; Clarendon Press: Oxford, 1990.
3. Wiberg, K. B.; Hadad, C. M.; Ellison, G. B.; Foresman, J. B. J. Phys. Chem. 1993, 97, 13586.
4. Coppens, P.; Novozhilova, I. V. Int. J. Quantum Chem. 2005, 101, 611.
5. Katrusiak, A. Acta Crystallogr. 2004, A60, 409.
6. Hansen, N. K.; Fertey, P.; Guillot, R. Acta Crystallogr. 2004, A60, 465.
7. Coppens, P.; Vorontsov, I. I.; Graber, T.; Gembicky, M.; Kovalevsky, A. Y. Acta Crystallogr. 2005, A61, 162.
8. White, M. A.; Pressprich, M. R.; Coppens, P.; Coppens, D. D. J. Appl. Crtstallogr. 1994, 27, 727.
9. Wulff, M.; Schotte, F.; Naylor, G.; Bourgeois, D.; Moffat, K.; Mourou, G. Nucl. Instrum. Methods 1997, A398, 69.
10. Fullagar, W. K.; Wu, G.; Kim, C.; Ribaud, L.; Sagerman, G.; Coppens, P. J. Synchrotron Radiat. 2000, 7, 229.
11. Coppens, P. (with contributions from Cox, D. E.; Vlieg, E.; Robinson, I. K.). Synchrotron-Radiation Crystallography; Academic Press: London, 1992; pp 143-146.
12. Ozawa, Y.; Pressprich, M. R.; Coppens, P. J. Appl. Crystallogr. 1998, 31, 128.
13. Cole, J. M. Acta Crystallogr. 2004, A60, 472.
14. Gütlich, P.; Hauser, A.; Spiering, H. Angew. Chem., Int. Ed. Engl. 1994, 33, 2024.
15. Gutlich P., Goodwill, H. A., Eds. Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vols. 233, 234, and 235.
16. Guionneau, P.; Marchivie, M.; Bravic, G.; Létard, J.-F.; Chasseau, D. Topics in Current Chemistry: Springer-Verlag: Berlin, 2004; Vol. 234, pp 97.
17. Gütlich, P.; Ksenofohtov, V.; Gaspar, A. B. Coord. Chem. Rev. 2005, 249, 1811.
18. Bousseksou, A.; Varret, F.; Goiran, M.; Boukheddaden, K.; Tuchagues, J.-P. Topics in Current Chemistry, Springer-Verlag: Berlin, 2004. Vol. 235, pp 65.
19. Decurtins, S.; Gütlich, P.; Köhler, C. P.; Spiering, H. Chem. Phys. Lett. 1984, 105, 1.
20. Hauser, A. Chem. Phys. Lett. 1992, 192, 65.
21. Marchivie, M.; Guionneau, P.; Howard, J. A. K.; Chastanet, G.; Létard, J. F.; Goeta, A. E.; Chasseau, D. J. Am. Chem. Soc. 2002, 124, 194.
22. Kusz, J.; Schollmeyer, D.; Spiering, H.; Gütlich, P. J. Appl. Crystallogr. 2005, 38, 528.
23. Legrand, V.; Carbonera, C.; Pillet, S.; Souhassou, M.; Létard, J. F.; Guionneau, P.; Lecomte, C. J. Phys. Conf. Ser. 2005, 21, 73.
24. Marchivie, M.; Guionneau, P.; Létard, J. F.; Chasseau, D.; Howard, J. A. K. J. Phys. Chem. Solids 2004, 65, 17.
25. Vreugdenhil, W.; Van Diemen, J. H.; De Graaff, R. A. G.; Haasnoot, J. G.; Reedijk, J.; Van Der Kraan, A. M.; Kahn, O.; Zarembowitch, J. Polyhedron 1990, 9, 2971.
26. Pillet, S.; Hubsch, J.; Lecomte, C. Eur. J. Phys. B 2004, 38, 541.
27. Martin, J.-P.; Zarembowitch, J.; Bousseksou, A.; Dworkin, A.; Haasnoot, J. G.; Varret, F. Inorg. Chem. 1994, 33, 6325.
28. Martin, J.-P.; Zarembowitch, J.; Dworkin, A.; Haasnoot, J. G.; Codjovi, E. Inorg. Chem. 1994, 33, 2617.
29. Desaix, A.; Roubeau, O.; Jeftic, J.; Haasnoot, J. G.; Boukheddaden, K.; Codjovi, E. Eur. Phys. J. 1998, B6, 183.
30. Legrand V. Ph.D. thesis, University Henri Poincaré, Nancy I, France, 2005.
31. Haasnoot, J. G.; Groeneveld, W. L. Z. Naturforsch. 1979, 34, 1500.
32. Oxford Diffraction. CrysAlis CCD and CrysAlis RED, Versions 1.171: Oxford Diffraction: Wroclaw, Poland. 2004.
33. Blessing, R. H. J. Appl. Crystallogr. 1989, 22, 396.
34. HS(t) curve can easily be derived from the previous equation.
35. Sheldrick, G. M. SHELX97, Program for structure solution and refinement: University of Gottingen, Germany, 1997.
36. Hansen, N. K.; Coppens, P. Acta Crystallogr. 1978, A34, 909.
37. Stewart, R. F. Chem. Phys. Lett. 1979, 65, 335.
38. Clementi, E.; Roetti, C. At. Data Nucl. Data Tables 1974, 14, 177.
39. Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 38, 2686.
40. Allen, F. H. Acta Crystallogr. 1986, B42, 515.
41. Hirshfeld, F. L. Acta Crystallogr. 1976, A32, 239.
42. Pichon-Pesme, V.; Lecomte, C.; Lachekar, H. J. Phys. Chem. 1995, 99, 6242.
43. Hummel, W.; Hauser, J.; Büergi, H.-B. J. Mol. Graph. 1990, 8, 214-220.
44. Cruickshank, D. W. J. Acta Crystallogr. 1956, 9, 754.
45. Schomaker, V.; Trueblood, K. N. Acta Crystallogr. 1968, B24, 63.
46. Chandrasekhar, K.; Bürgi, H. B. Acta Crystallogr. 1984, B40, 387.
47. Holladay, A.; Leung P.; Coppens, P. Acta Crystallogr. 1983, A39, 377.
48. Coppens, P.; Li, L. J. Chem. Phys. 1984, 81, 1983.
49. Tanaka, K.; Elkaim, E.; Liang, L.; Zhu, N. J.; Coppens, P.; Landrum, J. J. Chem. Phys. 1986, 84, 6969.
50. Li, N.; Coppens, P.; Landrum, J. Inorg. Chem. 1988, 27, 482.
51. Silver, J.; Marsh, P. J.; Symons, M. C. R.; Svistunenko, D. A.; Frampton, C. S.; Fern, G. R. Inorg. Chem. 2000, 39, 2874.
52. Bader, R. F. W.; Essen, H. J. Chem. Phys. 1984, 80, 1943.
53. Abramov, Y. A. Acta Crystallogr. 1997, A53, 264.
54. Cremer, D.; Kraka, E. Croat. Chem. Acta 1984, 57, 1259.
55. Cremer, D.; Kraka, E. Angew Chem., Int. Ed. Engl. 1984, 23, 627.
56. Souhassou, M.; Blessing, R. H. J. Appl. Crystallogr. 1999, 32, 210.
57. Katan, C.; Rabiller, P.; Lecomte, C.; Guezo, M.; Oison, V.; Souhassou, M. J. Appl. Crystallogr. 2003, 36, 65.
58. Macchi, P.; Garlaschelli, L.; Sironi, A. J. Am. Chem. Soc. 2002, 124, 14173.
59. Overgaard, J.; Larsen, F. K.; Schiott, B.; Iversen, B. B. J. Am. Chem. Soc. 2003, 125, 11088.
60. Hall, M. B.; Hall, P. B. Studies of Electron Distributions in Molecules and Crystals; Transactions of the American Crystallographic Association 24; American Crystallographic Association: Buffalo, NY, 1990.
61. Cortes-Guzman, F.; Bader, R. F. W. Coord. Chem. Rev. 2005, 249, 633.
62. Paulsen, H.; Wolny, J. A.; Trautwein, A. X. Monatsch. Chem. 2005, 136, 1107.
63. Balic Zunic, T.; Vickovic, I. J. Appl. Crystallogr. 1996, 29, 305.
64. Ghermani, N. E.; Bouhmaida, N.; Lecomte, C. Acta Crystallogr. 1993, A49, 781
65. Bouhmaida, N.; Ghermani, N. E.; Lecomte, C.; Thalal, A. Acta Crystallogr. 1997, A53, 556.