Topological analysis of the experimental electron densities of amino acids. 1. D,L-Aspartic acid at 20 K

Journal of the American Chemical Society

Volumn 120, Issue 10, 1998, Pages 2227-2238

  Flaig, R ^a   Koritsanszky, T ^a   Zobel, D ^a   Luger, P ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACID; HYDROGEN;

ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; COVALENT BOND; CRYSTAL STRUCTURE; ELECTRON; HYDROGEN BOND; MEASUREMENT; MOLECULAR MODEL; MOLECULE; NONHUMAN; STANDARD; X RAY DIFFRACTION;

EID: 0032542771     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja972620e     Document Type: Article

References (46)

1. Bader, R. F. W. Atoms in Molecules - A Quantum Theory. Clarendon Press: Oxford, 1990.
2. Chang, C.; Bader, R. F. W. J. Phys. Chem. 1992, 96, 1654.
3. Popelier, P. L. A.; Bader, R. F. W. J. Phys. Chem. 1994, 98, 4473.
4. Bader, R. F. W.; Slee, T. S.; Cremer, D.; Kraka, E. J. Am. Chem. Soc. 1983, 105, 5061.
5. Cremer, D.; Kraka, E.; Slee, T. S.; Bader, R. F. W.; Lau, C. D. H.; Nguyen-Dang, T. T.; MacDougall, P. J. J. Am. Chem. Soc. 1983, 105, 5069.
6. Lau, C. O. H.; Bader, R. F. W.; Hermansson, K.; Berkovitch-Yellin Chem. Scr. Abstr. 1986, 26, 476.
7. Kappkhan, M. Tsirel'son, V. G.; Ozerov, R. P. Dokl. Phys. Chem. 1989, 303, 1025.
8. Gatti, C.; Bianchi, R.; Destro, R.; Merati, F. J. Mol. Struct. (THEOCHEM) 1992, 255, 409.
9. Flensburg, C.; Larsen, S.; Stewart, R. F. J. Phys. Chem. 1995, 99, 10130.
10. Koritsanszky, T.; Buschmann, J.; Luger, P. J. Phys. Chem. 1996, 100, 10547.
11. Fuhrmann, P.; Koritsanszky, T.; Luger, P. Zeitschrift Kristallogr. 1997, 212, 213.
12. Koritsanszky, T.; Zobel, D.; Luger, P. J. Phys. Chem. 1997, submitted.
13. Howard, S. T.; Hursthouse, M. B.; Lehmann, C. W.; Poyner, E. A. Acta Crystallogr. 1995, B51, 328.
14. Stewart, R. F.; Feil, D. Acta Crystallogr. 1980, A36, 503.
15. Stewart, R. F. J. Chem. Phys. 1973, 58, 1668.
16. Hansen, N. K.; Coppens, P. Acta Crystallogr. 1978, A34, 909.
17. Legros, J.-P.; Kvick, A. Acta Crystallogr. 1980, B36, 3052.
18. Papoular, R. J.; Vekhter, Y.; Coppens, P. Acta Crystallogr. 1996, A52, 397.
19. Carducci, M.; Bolotovsky, R.; Coppens, P. Acta Crystallogr. 1996, A52.
20. Rao, S.-T.; Srinivasan R.; Valambal V. Pure Appl. Phys. (India) 1968, 6, 523.
21. Rao, S.-T. Acta Crystallogr. 1973, B29, 1718.
22. Sequeira, A.; Rajagopal, H.; Ramanadham, M. Acta Crystallogr. 1989, C45, 906.
23. Buschmann, J.; Koritsanszky, T.; Ramm, M.; Luger, P. Acta Crystallogr. 1996, A52.
24. Zobel, D.; Luger, P. J. Appl. Crystallogr. 1990, 23, 175.
25. King, H. E.; Finger, L. W. J. Appl. Crystallogr. 1979, 12, 374.
26. Coppens, P.; Hamilton, W. C. Acta Crystallogr. 1970, A26, 71.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/DFT, Revision G.1; Gaussian Inc.: Pittsburgh, PA, 1993.
28. Higgs, P. W. Acta Crystallogr. 1955, 8, 99.
29. Koritsanszky, T.; Howard, S.; Richter, T.; Su, Z.; Mallinson, P. R.; Hansen, N. K. XD - a Computer Program Package for Multipole Refinement and Analysis of Electron Densities from Diffraction Data. User Manual. Free University: Berlin, 1995.
30. Clementi, E.; Roetti, C. Atomic Data and Nuclear Data Tables 1974. 14, 177.
31. Stewart, R. F.; Davidson, E. R.; Simpson, W. T. J. Chem. Phys. 1965, 42, 3175.
32. Becker, P. J.; Coppens. P. Acta Crystallogr. 1974, 30, 129.
33. Hirshfeld, F. L. Acta Crystallogr. 1976, A32, 239.
34. Koritsanszky T. Acta Crystallogr. in preparation.
35. Hummel, W.; Hauser, J.; Bürgi, H.-B. J. Mol. Graphics 1990, 8, 214.
36. Didisheim, J.-J.; Schwarzenbach D. Acta Crystallogr. 1987 A43, 226.
37. Schomaker, V.; Trueblood, K. N. Acta Crystallogr. 1968, B24, 63.
38. Cheeseman, J.; Keith, T. A.; Bader, R. F. W. AIMPAC program package. McMaster University: Hamilton, Ontario, 1992.
39. Cremer, D.; Kraka, E. Croat. Chem. Acta 1984, 57, 1259.
40. Khanarian G.; Moore W. J. Aust. J. Chem. 1980, 33, 1727.
41. Spackman, M. A. Chem. Rev. 1992, 92, 1769.
42. Su, Z. W.; Coppens, P. Acta Crystallogr. 1992, A48, 188.
43. Prince, E.; Nicholson, W. L. In Structure and Statistics in Crystal-lography; Wilson, A. J. C., Ed.; Adenine Press: New York, 1985; p 183.
44. Prince, E.; Boggs, P. T. International Tables for X-ray Crystallography; Kluwer Academic Publishers: 1992; Vol. C., p 594.
45. Stewart, R. F. In The Application of Charge Density Research to Chemistry and Drug Design, NATO-AS1 Series B; Jeffrey, G. A., Piniella, J. F., Eds.; Plenum Press: New York, 1991; Vol. 250, p 63.
46. Keller, E. SCHAKAL88. User manual. University of Freiburg: Germany, 1988.