Evaluation of the solid state dipole moment and pyroelectric coefficient of phosphangulene by multipolar modeling of X-ray structure factors

Chemistry - A European Journal

Volumn 6, Issue 10, 2000, Pages 1797-1804

  Madsen, Georg K H ^a   Krebs, Frederik C ^b   Lebech, Bente ^b   Larsen, Finn K ^a  

^a AARHUS UNIVERSITY   (Denmark)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Dipole moment; Electron density distribution; Materials science; Pyroelectricity; X ray scattering

Indexed keywords

ORGANIC COMPOUND;

ARTICLE; CELL VOLUME; DIPOLE; MOLECULAR MODEL; REACTION ANALYSIS; SOLID STATE; TEMPERATURE DEPENDENCE; X RAY DIFFRACTION;

EID: 0034659747     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3765(20000515)6:10<1797::aid-chem1797>3.0.co;2-y     Document Type: Review

References (34)

1. Entire issues of Acc. Chem. Res. 1999, 32, and J. Mater. Chem. 1999, 9, Issue 9.
2. Entire issues of Acc. Chem. Res. 1999, 32, and J. Mater. Chem. 1999, 9, Issue 9.
3. D. Y. Curtin, I. C. Paul, Chem. Rev. 1981, 81, 525-541.
4. J. Sworakowski in Molecular Electronics (Ed.: G. J. Ashwell), Research Studies Press, Somerset, 1992.
5. F. C. Krebs, P. S. Larsen, J. Larsen, C. S. Jacobsen, C. Boutton, N. Thorup, J. Am. Chem. Soc. 1997, 119, 1208-1216.
6. M. A. Spackman, Chem. Rev. 1992, 92, 1769-1797.
7. M. A. Spackman, P. G. Byrom, Acta Crystallogr. Sect. B 1996, 52, 1023-1035.
8. A. El Haouzi, N. K. Hansen, C. Le Hénaff, J. Protas, Acta Crystallogr. Sect. A 1996, 52, 291-301.
9. M. A. Spackman, P. G. Byrom, Acta Crystallogr. Sect. B 1997, 53, 553-564.
10. T. Koritsanszky, S. Howard, P. R. Mallinson, Z. Su, T. Richter, N. K. Hansen, XD, A computer program package for multipole refinement and analysis of charge densities from diffraction data, 1995.
11. P. Coppens, X-ray Charge Densities and Chemical Bonding, Oxford University Press, 1997.
12. S. T. Howard, M. B. Hursthouse, C. W. Lehmann, P. R. Mallinson, C. S. Frampton, J. Chem. Phys. 1992, 97, 5616-5630.
13. [4] reported s.u.'s as two e.s.d.
14. M. A. Spackman, P. G. Byrom, M. Alfredsson, K. Hermansson, Acta Crystrallogr. Sect. A 1999, 55, 30-47.
15. G. K. H. Madsen, B. B. Iversen, F. K. Larsen, M. Kapon, G. M. Reisner, F. H. Herbstein, J. Am. Chem. Soc. 1998, 120, 10040-10045.
16. G. K. H. Madsen, C. Wilson, T. M. Nymand, G. J. McIntyre, F. K. Larsen, J. Phys. Chem. A 1999, 103, 8684-8690.
17. A. Gavezzotti, Acc. Chem. Res. 1994, 27, 309-314.
18. A. Faldt, F. C. Krebs, N. Thorup, J. Chem. Soc. Perkin Trans. 2 1997, 2219-2227.
19. P. Coppens, Yu. Abramov, M. Carducci, B. Korjov, I. Novozhilova, C. Alhambra, M. R. Pressprich, J. Am. Chem. Soc. 1999, 121, 2585-2593.
20. F. K. Larsen, Acta Crystallogr. Sect. B 1995, 51, 468-482.
21. R. Destro, R. E. Marsh, R. Bianchi, J. Phys. Chem. 1988, 92, 966-973.
22. R. Destro, R. Bianchi, G. Morosi, J. Phys. Chem. 1989, 93, 4447-4457.
23. J. Als-Nielsen, N. H. Andersen, C. Broholm, K. N. Clausen, B. Lebech, The multi Detector Powder Neutron Diffractometer at Risø National Laboratory, Risø M2720, Roskilde, Denmark, 1988.
24. A. Larson, R. B. von Dreele, GSAS: Generalized Structure Analysis System, Los Alamos National Laboratory, Los Alamos, NM, 1985.
25. W. Kohn, A. D. Becke, R. G. Parr, J. Phys. Chem. 1996, 100, 12974-12980.
26. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian 94, Revision E. 2, Pittsburgh PA, 1995.
27. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
28. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
29. T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007-1023.
30. E. Clementi, C. Roetti, At. Data Nucl. Data Tables 1974, 14, 177-478.
31. F. H. Allen, O. Kennard, D. G. Watson, L. Brammer, A. G. Orpen, R. Taylor, Vol. C (Ed.: A. J. C. Wilson), International Tables of Crystallography, 1992, pp. 685-706.
32. R. F. Stewart, E. R. Davidson, K. T. Simpson, J. Chem. Phys. 1965, 42, 3175-3187.
33. W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery, Numerical Recipes, Cambridge University Press, 1992.
34. G. R. Moss, M. Souhassou, R. H. Blessing, E. Espinosa, C. Lecomte, Acta Crystallogr. Sect. B 1995, 51, 650-660.