Use of X-ray Charge Densities in the Calculation of Intermodular Interactions and Lattice Energies: Application to Glycylglycine, DL-Histidine, and DL-Proline and Comparison with Theory

Journal of Physical Chemistry B

Volumn 104, Issue 9, 2000, Pages 2183-2188

  Abramov, Yuriy A ^a   Volkov, Anatoliy ^a   Wu, Guang ^a   Coppens, Philip ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001317529     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (41)

1. Coppens, P. X-ray Charge Densities and Chemical Bonding; Oxford University Press: New York, 1997.
2. Koritsanszky, T.; Flaig, R.; Zobel, D.; Krane, H.-G.; Morgenroth, W.; Luger, P. Science 1998, 279, 356-358.
3. Flaig, R.; Koritsanszky, T.; Janczak, J.; Krane, H.-G.; Morgenroth, W.; Luger, P. Angew. Chem., Int. Ed. Engl. 1999, 38, 1397-1400.
4. 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.
5. Spackman, M. A. J. Chem. Phys. 1986, 85, 6587-6601.
6. Kim, Y. S.; Gordon, R. G. J. Chem. Phys. 1974, 66, 1842-1850.
7. Spackman, M. A. J. Chem. Phys. 1986, 85, 6579-6586.
8. Mitchell, J. B. O.; Price, S. L. J. Comp. Chem. 1990, 11, 1217-1233. Coombes, D. S.; Price, S. L.; Willock, D. J.; Leslie, M. J. Phys. Chem. 1996, 100, 7352-7360.
9. Mitchell, J. B. O.; Price, S. L. J. Comp. Chem. 1990, 11, 1217- 1233. Coombes, D. S.; Price, S. L.; Willock, D. J.; Leslie, M. J. Phys. Chem. 1996, 100, 7352-7360.
10. Buckingham, A. D. In Intermolecular Interactions: from Diatomics to Biopolymers; Pullman, B., Ed.; Wiley and Sons: Chichester, New York, 1978; pp 1-67.
11. es (l > 0)) is neglected in his model.
12. Stone, A. J. The Theory of Intermolecular Forces; International Series of Monographs on Chemistry 32; Oxford University Press: Oxford, 1996.
13. Kaplan, I. G. Theory of Molecular Interactions; Studies in Physical and Theoretical Chemistry; Elsevier: Amsterdam, 1986; Vol. 42.
14. Spackman, M. A. J. Phys. Chem. 1987, 91, 3179-3186. Spackman, M. A.; Weber, H. P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775- 782.
15. Spackman, M. A. J. Phys. Chem. 1987, 91, 3179-3186. Spackman, M. A.; Weber, H. P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775-782.
16. Coppens, P.; Abramov, Yu. A.; Carducci, M.; Korjov, B.; Novozhilova, I.; Alhambra, C.; Pressprich, C. J. Am. Chem. Soc. 1999, 121, 2585-2593.
17. Abramov, Yu. A.; Volkov, A. V.; Coppens, P. Chem. Phys. Lett. 1999, 311, 81-86.
18. Wu, G.; Coppens, P. To be published.
19. Bader, R. F. W. Atoms in Molecules - A Quantum Theory; Clarendon Press: Oxford, 1990.
20. Coombes, D. S.; Price, S. L. Presented at BCA Charge Density Meeting, Durham, UK, December 1995.
21. Dovesi, R.; Saunders: V. R.; Roetti, C.; Causà, M.; Harrison, N. M.; Orlando, R.; Aprà, E. CRYSTAL95 User's Manual; University of Torino: Torino, Italy, 1996.
22. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939-946.
23. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
24. Dovesi, R.; Causà, M.; Orlando, R.; Roetti, C.; Saunders: V. R. J. Chem. Phys. 1990, 12, 7402-7411.
25. Platts, J. A.; Howard, S. T. J. Chem. Phys. 1996, 11, 4668-4674.
26. Ojame, L.; Hermansson, K.; Dovesi, R.; Roetti, C.; Saunders, V. R. J. Chem. Phys. 1994, 100, 2128-2138.
27. Gatti, C.; Saunders, V. R.; Roetti, C. J. Chem. Phys. 1994, 101, 10686-10696.
28. Howard, S. T.; Huke, J. P.; Mallinson, P. R.; Gatti, C. Unpublished results.
29. Towler, M. D. Private communications.
30. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192.
31. Gilat, G. J. J. Comput. Phys. 1972, 10, 432-465.
32. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision E.2; Gaussian Inc.: Pittsburgh, PA, 1995.
34. Price, S. L.; Andrews, J. S.; Murray, C. W.; Amos, R. D. J. Am. Chem. Soc. 1992, 114, 8268-8276.
35. Averbuch-Pouchet, M. T. Z Kristallogr. 1993, 207, 111-120. Wu, G.; Abramov, Yu.; Coppens, P. To be published.
36. Averbuch-Pouchet, M. T. Z Kristallogr. 1993, 207, 111-120. Wu, G.; Abramov, Yu.; Coppens, P. To be published.
37. Gaffney, J. S.; Pierce, R. C.; Friedman, L. J. Am. Chem. Soc. 1977, 99, 4293.
38. Chickos, J. S.; Hesse, D. G. Struct. Chem. 1991, 2, 33-40. Larsen, S.; Marthi, K. Acta Crystallogr. B 1999, 53, 803-811. Chickos, J. S. Private communications.
39. Chickos, J. S.; Hesse, D. G. Struct. Chem. 1991, 2, 33-40. Larsen, S.; Marthi, K. Acta Crystallogr. B 1999, 53, 803-811. Chickos, J. S. Private communications.
40. Chickos, J. S.; Hesse, D. G. Struct. Chem. 1991, 2, 33-40. Larsen, S.; Marthi, K. Acta Crystallogr. B 1999, 53, 803-811. Chickos, J. S. Private communications.
41. Chickos, J. S. In Molecular Structure and Energetics, Physical Measurements; Liebman, J. F., Greenberg, A., Eds.; VCH Publishers: New York, 1987; Vol. 2, pp 67-150.