Optimal partitioning of molecular properties into additive contributions: The case of crystal volumes

Acta Crystallographica Section B: Structural Science

Volumn 63, Issue 2, 2007, Pages 277-284

  Beaucamp, Sylvain ^a   Mathieu, Didier ^a   Agafonov, Viatcheslav ^b  

^a CEA LE RIPAULT   (France)

^b PIMIR EA 2098   (France)

Author keywords

Additive contributions; Hydrogen bonds; Partitioning

Indexed keywords

CHLORINE; HYDROGEN BONDS;

ADDITIVE CONTRIBUTIONS; CRYSTAL VOLUMES; GROUP-CONTRIBUTION TECHNIQUES;

CRYSTAL STRUCTURE;

INORGANIC SALT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CRYSTALLOGRAPHY; FACTUAL DATABASE; METHODOLOGY; PHYSICAL CHEMISTRY; TEMPERATURE;

CHEMISTRY, PHYSICAL; CRYSTALLOGRAPHY; DATABASES, FACTUAL; MOLECULAR STRUCTURE; SALTS; TEMPERATURE;

EID: 33947520618     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768106052463     Document Type: Article

References (24)

1. Allen, F. H. (2002). Acta Cryst. B58, 380-388.
2. Ammon, H. L. (2001). Struct. Chem. 12, 205-212.
3. Ammon, H. L. & Mitchell, S. (1998). Propel. Explos. Pyrotechn. 23, 260-265.
4. Baburin, I. A. & Blatov, V. A. (2004). Acta Cryst. B60, 447-452.
5. Bader, R. F. W. (1990). Atoms in Molecules - A Quantum Theory. Oxford University Press.
6. Beaucamp, S., Marchet, N., Mathieu, D. & Agafonov, V. (2003). Acta Cryst. B59, 498-504.
7. Beaucamp, S., Mathieu, D. & Agafonov, V. (2005). J. Phys. Chem. B, 109, 16469-16473.
8. Benson, S. W. & Buss, J. H. (1958). J. Chem. Phys. 29, 546.
9. Charlton, M., Docherty, R. & Hutchings, M. (1995). J. Chem. Soc. Perkin Trans. 11, 17, 2023.
10. Dunitz, J. D., Fillipini, G. & Gavezzotti, A. (2000). Tetrahedron, 56, 6595-6601.
11. Halgren, T. A. (1996). J. Comput. Chem. 17, 490.
12. Hehre, W. J. (2003). A Guide to Molecular Mechanics and Quantum Chemical Calculations. Wavefunction Inc.
13. Hirshfeld, F. L. (1977). Theoret. Chim. Acta, 44, 129-138.
14. Hofmann, D. W. M. (2002). Acta Cryst. B58, 489-493.
15. Horvath, A. L. (1992). Molecular Design. Amsterdam: Elsevier Science Ltd.
16. Kamlet, M. L. & Jacob, S. J. (1968). J Chem. Phys. 48, 23-35.
17. Karunanithi, A. T., Acheniea, L. E. & Gani, R. (2006). Chem. Eng. Sci 61, 1247-1260.
18. Krevelen, D. W. van (1990). Properties of Polymers. Amsterdam: Elsevier Science Ltd.
19. Mathieu, D. (2006). ARH, Version 1.0. http://www-dam.cea.Fr/ statique/sitesDAM/vdc_ripault_accueil.htm or didier.mathieu@cea.fr.
20. McGee, B. C., Hoobs, M. L. & Baer, M. R. (1998). Exponential 6 parameterization for the JCZ3-EOS. Sandia Report SAND98-1191.
21. Piacenza, G., Legsai, G., Blaive, B. & Gallo, R. (1996). J. Phys. Org. Chem. 9, 427.
22. Plyasunov, A. V., Plyasunova, N. V. & Shock, E. L. (2006). J. Chem. Eng. Data, 51, 276-290.
23. Saeys, M., Reyniers, M. F., Speybroeck, V. V., Waroquier, M. & Marin, G. B. (2006). ChemPhysChem, 7, 188-199.
24. Stine, J. R. (1981). Predictions of Crystal Densities of Organic Explosives by Group Additivity. Report LA-8920. Los Alamos National Laboratory, New Mexico, USA.