Anisotropic displacement parameters for H atoms using an ONIOM approach

Acta Crystallographica Section B: Structural Science

Volumn 62, Issue 5, 2006, Pages 875-888

  Whitten, Andrew E ^a,c   Spackman, Mark A ^b  

^a UNIVERSITY OF NEW ENGLAND   (Australia)

^b UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

^c AUSTRALIAN NUCLEAR SCIENCE AND TECHNOLOGY ORGANISATION   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; DATA REDUCTION; MATHEMATICAL MODELS; VIBRATIONS (MECHANICAL); X RAY DIFFRACTION;

ANISOTROPIC DISPLACEMENT PARAMETERS (ADP); CHARGE DENSITY ANALYSIS; INTERNAL VIBRATIONAL MOTION;

HYDROGEN;

EID: 33749399861     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768106020787     Document Type: Article

References (68)

1. Blessing, R. H. (1995). Acta Cryst. B51, 816-823.
2. Bürgi, H. B. (2000). Annu. Rev. Phys. Chem. 51, 275-296.
3. Bürgi, H. B. & Capelli, S. C. (1999). Implications of Molecular and Materials Structure for New Technologies, edited by J. A. K. Howard, F. H. Allen & G. P. Shields, pp. 45-58. Amsterdam: Kluwer Academic.
4. Bürgi, H. B. & Capelli, S. C. (2000). Acta Cryst. A56, 403-412.
5. Bürgi, H. B., Capelli, S. C., Goeta, A. E., Howard, J. A. K., Spackman, M. A. & Yufit, D. S. (2002). Chem. Eur. J. 8, 3512-3521.
6. Bürgi, H. B. & Förtsch, M. (1999). J. Mol. Struct. 485-486, 457-463.
7. Bürgi, H. B., Rangavittal, N. & Hauser, J. (2001). Helv. Chim. Acta, 84, 1889-1906.
8. Capelli, S. C., Förtsch, M. & Bürgi, H. B. (2000). Acta Cryst. A56, 413-424.
9. Coppens, P. (2005). Angew. Chem. Int. Ed. 44, 6810-6811.
10. Coppens, P., Dam, J., Harkema, S., Feil, D., Feld, R., Lehmann, M. S., Goddard, R., Krüger, C., Hellner, E., Johansen, H., Larsen, F. K., Koetzle, T. F., McMullan, R. K., Maslen, E. N. & Stevens, E. D. (1984). Acta Cryst. A40, 184-195.
11. Cruickshank, D. W. J. (1956). Acta Cryst. 9, 754.
12. Cyvin, S. J. (1968). Molecular Vibrations and Mean Square Amplitudes. Amsterdam: Elsevier.
13. Dapprich, S., Komáromi, I., Byun, K. S., Morokuma, K. & Frisch, M. J. (1999). J. Mol. Struct. 461-462, 1-21.
14. Destro, R., Bianchi, R. & Morosi, G. (1989). J. Phys. Chem. 93, 4447-4457.
15. Destro, R., Roversi, P., Barzaghi, M. & Marsh, R. E. (2000). J. Phys. Chem, A, 104, 1047-1054.
16. Dougherty, J. & Spackman, M. A. (1994). Mol. Phys. 82, 193-209.
17. Dunitz, J. D., Maverick, E. F. & Trueblood, K. N. (1988). Angew. Chem. Int. Ed. 27, 880-895.
18. Dunitz, J. D., Schomaker, V. & Trueblood, K. N. (1988). J. Phys. Chem. 92, 856-867.
19. Fkyerat, A., Guelzim, A., Baert, F., Paulus, W., Heger, G., Zyss, J. & Périgaud, A. (1995). Acta Cryst. B51, 197-209.
20. Flaig, R., Koritsanszky, T., Zobel, D. & Luger, P. (1998). J. Am. Chem. Soc. 120, 2227-2238.
21. Frisch, M. J. et al. (2004). GAUSSIAN03. Revision C.02. Gaussian, Wallingford, CT, USA.
22. He, X.-M. & Craven, B. M. (1993). Acta Cryst. A49, 10-22.
23. Hirshfeld, F. L. (1976). Acta Cryst. A32, 239-244.
24. Howard, S. T., Hursthouse, M. B., Lehmann, C. W., Mallinson, P. R. & Frampton, C. S. (1992). J. Chem. Phys. 97, 5616-5630.
25. Jeffrey, G. A., Ruble, J. R., McMullan, R. K. & Pople, J. A. (1987). Proc. R. Soc. London Ser. A, 414, 47-57.
26. Jonsson, P.-G. & Kvick, Å. (1972). Acta Cryst. B28, 1827-1833.
27. Klooster, W. T., Swaminathan, S., Nanni, R. & Craven, B. M. (1992). Acta Cryst. B48, 217-227.
28. Koritsanszky, T., Howard, S. T., Macchi, P., Gatti, C., Farrugia, L. J., Mallinson, P. R., Volkov, A., Su, Z., Richter, T. & Hansen, N. K. (2003). XD - A Computer Program Package for Multipole Refinement and Analysis of Charge Densities from Diffraction Data, 4.10 ed. Freie Universität Berlin, Germany.
29. Koritsanszky, T. S. & Coppens, P. (2001). Chem. Rev. 101, 1583-1627.
30. Lenstra, A. T. H., Van Loock, J. F. J., Rousseau, B. & Maes, S. T. (2001). Acta Cryst. A57, 629-641.
31. Lewis, T. P., Miles, H. T. & Becker, E. D. (1984). J. Phys. Chem. 88, 3253-3260.
32. Luger, P., Wagner, A., Hübschle, C. B. & Troyanov, S. I. (2005). J. Phys. Chem. A, 109, 10177-10179.
33. Luo, J.-Q., Ruble, J. R., Craven, B. M. & McMullan, R. K. (1996). Acta Cryst. B52, 357-368.
34. Machida, K., Kagayama, A., Saito, Y., Kuroda, Y. & Uno, T. (1977). Spectrochim. Acta A, 33, 569-574.
35. Madsen, A. O., Mason, S. & Larsen, S. (2003). Acta Cryst. B59, 653-663.
36. Madsen, A. O., Sorensen, H. O., Flensburg, C., Stewart, R. F. & Larsen, S. (2004). Acta Cryst. A60, 550-561.
37. Maseras, F. & Morokuma, K. (1995). J. Comput. Chem. 16, 1170-1179.
38. May, E., Destro, R. & Gatti, C. (2001). J. Am. Chem. Soc. 123, 12248-12254.
39. McMullan, R. K. & Craven, B. M. (1989). Acta Cryst. B45, 270-276.
40. McMullan, R. K., Koetzle, T. F. & Fritchie, C. J. (1997). Acta Cryst. B53, 645-653.
41. Morokuma, K. (2003). Bull. Korean Chem. Soc. 24, 797-801.
42. Munshi, P. & Guru Row, T. N. (2005). Crystallogr. Rev. 11, 199-241.
43. Ochterski, J. W. (1999). Vibrational Analysis in Gaussian, http://www.Gaussian.com/g_whitepap/vib.htm.
44. Oddershede, J. & Larsen, S. (2004). J. Phys. Chem. A, 108, 1057-1063.
45. Pascale, F., Zicovich-Wilson, C. M., Lopez Gejo, F., Civalleri, B., Orlando, R. & Dovesi, R. (2004). J. Comput. Chem. 25, 888-897.
46. Pauwels, E., Van Speybroeck, V. & Waroquier, M. (2003). Int. J. Quantum Chem. 91, 511-516.
47. Rappé, A. K., Casewit, C. J., Colewell, K. S., Goddard, W. A. & Skiff, W. M. (1992). J. Am. Chem. Soc. 114, 10024-10035.
48. Rosenfield, R. E., Trueblood, K. N. & Dunitz, J. D. (1978). Acta Cryst. A34, 828-829.
49. Rousseau, B., Keulers, R., Dessyn, H. O., Geize, H. J. & Van Alsenoy, C. (1999). Chem. Phys. Lett. 302, 55-59.
50. Rousseau, B., Maes, S. T. & Lenstra, A. T. H. (2000). Acta Cryst. A56, 300-307.
51. Rousseau, B., Van Alsenoy, C., Keulers, R. & Dessyn, H. O. (1998). J. Phys. Chem. A, 102, 6540-6548.
52. Roversi, P., Barzaghi, M., Merati, F. & Destro, R. (1996). Can. J. Chem. 74, 1145-1161.
53. Roversi, P. & Destro, R. (2004). Chem. Phys. Lett. 386, 472-478.
54. Saunders, V. R., Dovesi, R., Roetti, C., Orlando, R., Zicovich-Wilson, C. M., Harrison, N. M., Doll, K., Civalleri, B., Bush, I. J., D'Arco, P. & Llunell, M. (2003). CRYSTALS User's Manual, 1.0 ed. University of Torino, Italy.
55. Schomaker, V. & Trueblood, K. N. (1968). Acta Cryst. B24, 63-76.
56. Schomaker, V. & Trueblood, K. N. (1998). Acta Cryst. B54, 507-514.
57. Scott, A. P. & Radom, L. (1996). J. Phys. Chem. 100, 16502-16513.
58. Svensson, M., Humbel, S., Froese, R. D. J., Matsubara, T., Sieber, S. & Morokuma, K. (1996). J. Phys. Chem. 100, 19357-19363.
59. Szczesniak, M., Nowak, M. J., Szczepaniak, K. & Person, W. B. (1985). Spectrochim. Acta, 41, 237-250.
60. Thakkar, A. J., Koga, T., Saito, M. & Hoffmeyer, R. E. (1993). Int. J. Quantum Chem. Quantum Chem. Symp. 27, 343-354.
61. Tsuboi, M., Onishi, I., Nakagawa, I., Shimanouchi, T. & Mizushima, S.-I. (1958). Spectrochim. Acta, 12, 253-261.
62. Vreven, T., Byun, K. S., Komáromi, I., Dapprich, S., Montgomery, J. A., Morokuma, K. & Frisch, M. J. (2006). J. Chem. Theor. Comput. 2, 815-826.
63. Vreven, T., Morokuma, K., Farkas, O., Schlegel, H. B. & Frisch, M. J. (2003). J. Comput. Chem. 24, 760-769.
64. Weber, H. P., Craven, B. M., Sawzik, P. & McMullan, R. K. (1991). Acta Cryst. B47, 116-127.
65. Whitten, A. E., McKinnon, J. J. & Spackman, M. A. (2006). J. Comput. Chem. 27, 1063-1070.
66. Whitten, A. E., Turner, P., Klooster, W. T., Piltz, R. O. & Spackman, M. A. (2006). J. Phys. Chem. A. 110, 8763-8776.
67. Willis, B. T. M. & Pryor, A. W. (1975). Thermal Vibrations in Crystallography. Cambridge University Press.
68. Zheng, A., Yang, M., Yue, Y., Ye, C. & Deng, F. (2004). Chem. Phys. Lett. 399, 172-176.