Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density

Acta Crystallographica Section A: Foundations of Crystallography

Volumn 56, Issue 3, 2000, Pages 252-258

  Volkov, Anatoliy ^a   Gatti, Carlo ^b   Abramov, Yuriy ^a   Coppens, Philip ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINE DERIVATIVE;

ARTICLE; CRYSTALLIZATION; DIPOLE; ELECTRICITY; MOLECULAR DYNAMICS; MOLECULAR MODEL; SOLID STATE; X RAY ANALYSIS;

EID: 0034477426     PISSN: 01087673     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108767300001628     Document Type: Article

References (14)

1. Abramov, Yu. A., Volkov, A. & Coppens, P. (1999). Chem. Phys. Lett. 311, 81-86.
2. Abramov, Yu. A., Volkov, A., Wu, G. & Coppens, P. (2000). J. Phys. Chem. B. In the press.
3. AIMPAC (1997). McMaster University, Ontario, Canada.
4. Bader, R. F. (1990). Atoms in Molecules: a Quantum Theory. Oxford: Clarendon Press.
5. Baker, J. (1986). J. Comput. Chem. 7, 385.
6. Becke, A. D. (1988). Phys. Rev. A, 38, 3098.
7. Biegler-König, F. W., Bader, R. F. & Tang, T.-H. (1982). J. Comput. Chem. 13, 317.
8. Cioslowski, J. & Stefanov, B. B. (1995). Mol. Phys. 84, 707-716.
9. Coppens, P. (1997). X-ray Charge Densities and Chemical Bonding. New York: Oxford University Press.
10. Flensburg, C. & Larsen, S. (1999). XVIII IUCr Congress, Glasgow, Scotland, Abstract P06.13.017.
11. Flensburg, C. & Madsen, D. (2000). Acta Cryst. A56, 24-28.
12. 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. (1995). GAUSSIAN 94, Revision E.2. Pittsburgh, PA, USA: Gaussian Inc.
13. Gatti, C. (1999). TOPOND98 User's Manual. CNR-CSRSRC, Milano, Italy.
14. Gatti, C., Saunders, V. R. & Roetti, C. (1994). J. Chem. Phys. 101, 10686-10696.