Pair distribution function analysis of molecular compounds: Significance and modeling approach discussed using the example of p-terphenyl

Journal of Applied Crystallography

Volumn 45, Issue 3, 2012, Pages 482-488

  Rademacher, Nadine ^a,b   Daemen, Luke L ^b   Chronister, Eric L ^c   Proffen, Thomas ^b,d  

^a GOETHE UNIVERSITY   (Germany)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

molecular compounds; neutron powder diffraction; pair distribution functions; total scattering

Indexed keywords

DIFFUSE SCATTERING; INTERMOLECULAR INTERACTIONS; MODELING APPROACH; MOLECULAR COMPOUNDS; MOLECULAR SYSTEMS; P-TERPHENYL; PAIR DISTRIBUTION FUNCTION ANALYSIS; PAIR DISTRIBUTION FUNCTIONS; PEAK SHAPES; SHORT RANGE ORDERS; STRUCTURAL MODELS; TOTAL SCATTERING;

DISTRIBUTION FUNCTIONS; MODEL STRUCTURES; MOLECULAR CRYSTALS; NEUTRON POWDER DIFFRACTION;

LEAD COMPOUNDS;

EID: 84861524519     PISSN: 00218898     EISSN: 16005767     Source Type: Journal    
DOI: 10.1107/S0021889812016159     Document Type: Article

References (28)

1. Baudour, J.-L. & Charbonneau, G.-P. (1974). Acta Cryst. B30, 1379.
2. Baudour, J. L., Delugeard, Y. & Cailleau, H. (1976). Acta Cryst. B32, 150-154.
3. Billinge, S. J. L., Dykhne, T., Juhá s, P., Bozin, E., Taylor, R., Florence, A. J. & Shankland, K. (2010). CrystEngComm, 12, 1366-1368.
4. Billinge, S. J. L. & Kanatzidis, M. G. (2004). Chem. Commun. 7, 749-760.
5. Egami, T. & Billinge, S. J. L. (2003). Underneath the Bragg Peaks-Structural Analysis of Complex Materials. Oxford: Pergamon Press.
6. Farrow, C. L., Juhas, P., Liu, J. W., Bryndin, D., Bozin, E. S., Bloch, J., Proffen, Th. & Billinge, S. J. L. (2007). J. Phys. Condens. Matter, 19, 335219.
7. Goossens, D. J., Beasley, A. G., Welberry, T. R., Gutmann, M. J. & Piltz, R. O. (2009). J. Phys. Condens. Matter, 21, 124204.
8. Goossens, D. J. & Welberry, T. R. (2010). Metall. Mater. Trans. A, 41, 1119-1129.
9. Idziak, D., Pasewicz, A., Kołoczek, J., Kuś, P., Wrzalik, R., Fennell, T., Honkimäki, V., Ratuszna, A. & Burian, A. (2007). Chem. Phys. Lett. 446, 36-42.
10. Jeong, I.-K., Heffner, R. H., Graf, M. J. & Billinge, S. J. L. (2003). Phys. Rev. B, 67, 104301.
11. Jeong, I.-K., Proffen, Th., Mohiuddin-Jacobs, F. & Billinge, S. J. L. (1999). J. Phys. Chem. A, 103, 921-924.
12. Larson, A. C. & Von Dreele, R. B. (2004). General Structure Analysis System (GSAS). Report LAUR 86-748. Los Alamos National Laboratory, New Mexico, USA.
13. Lechner, R. E., Toudic, B. & Cailleau, H. (1984). J. Phys. C Solid State Phys. 17, 405-420.
14. McGreevy, R. L. (1995). Nucl. Instrum. Methods Phys. Res. Sect. A, 354, 1-16.
15. McGreevy, R. L. & Pusztai, L. (1988). Mol. Simul. 1, 359-367.
16. Moore, M. D., Steinbach, A. M., Buckner, I. S. & Wildfong, P. L. D. (2009). Pharm. Res. 26, 2429-2437.
17. Neder, R. B. & Proffen, Th. (2008). Diffuse Scattering and Defect Structure Simulations-A Cook Book Using the Program DISCUS. Oxford University Press.
18. Nollenberger, K., Gryczke, A., Meier, Ch., Dressman, J., Schmidt, M. U. & Brühne, S. (2009). J. Pharm. Sci. 98, 1476-1486.
19. Peterson, P. F., Gutmann, M., Proffen, Th. & Billinge, S. J. L. (2000). J. Appl. Cryst. 33, 1192.
20. Proffen, Th., Egami, T., Billinge, S. J. L., Cheetham, A. K., Louca, D. & Parise, J. B. (2002). Appl. Phys. A, 74, 163-165.
21. Proffen, T. & Kim, H. J. (2009). J. Mater. Chem. 19, 5078-5088.
22. Proffen, Th. & Neder, R. B. (1997). J. Appl. Cryst. 30, 171-175.
23. Rietveld, H. M. (1967). Acta Cryst. 22, 151-152.
24. Rietveld, H. M. (1969). J. Appl. Cryst. 2, 65-71.
25. Rietveld, H. M., Maslen, E. N. & Clews, C. J. B. (1970). Acta Cryst. B26, 693-706.
26. Schmidt, M. U., Brühne, S.,Wolf, A. K., Rech, A., Brüning, J., Alig, E., Fink, L., Buchsbaum, C., Glinnemann, J., van de Streek, J., Gozzo, F., Brunelli, M., Stowasser, F., Gorelik, T., Mugnaioli, E. & Kolb, U. (2009). Acta Cryst. B65, 189-199.
27. Tucker, M. G., Keen, D. A., Dove, M. T., Goodwin, A. L. & Hui, Q. (2007). J. Phys. Condens. Matter, 19, 335218.
28. Welberry, T. R. & Mair, S. L. (1987). J. Phys. C Solid State Phys. 20, 4773-4781.