Accurate predictions of crystal densities using quantum mechanical molecular volumes

Journal of Physical Chemistry A

Volumn 111, Issue 42, 2007, Pages 10874-10879

  Rice, Betsy M ^a   Hare, Jennifer J ^a   Byrd, Edward F C ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL DENSITY PREDICTION; IONIC CRYSTALS;

CARRIER CONCENTRATION; CHARGE DENSITY; DENSITY FUNCTIONAL THEORY; MOLECULAR STRUCTURE; QUANTUM THEORY;

CRYSTAL STRUCTURE;

EID: 35948951233     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp073117j     Document Type: Article

References (46)

1. Energetic Materials: Part I. Decomposition, Crystal and Molecular Properties (Theoretical and Computational Chemistry); Politzer, P., Murray, J. S., Eds.; Elsevier Science: Amsterdam, 2003.
2. Energetic Materials: Part 2. Detonation, Combustion (Theoretical and Computational Chemistry); Politzer, P., Murray, J. S., Eds.; Elsevier Science: Amsterdam, 2003.
3. Rice, B. M. In Overviews of Recent Research in Energetic Materials; Brill, T. B., Shaw, R. W., Eds.; World Scientific: Singapore, London, Hong Kong, New Jersey, 2003.
4. Gavezzotti, A. CrystEngComm 2002, 4, 343.
5. Dunitz. J. D.; Scheraga, H. A. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 14309.
6. Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.: Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Scheweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hoffman, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, L.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; aVerwer, P. Acta Crystallogr., Sect. B: Struct. Sci. 2005, 61, 511.
7. Jalbout, A. F.; Zouh. Z. Y.; Li, X.; Solimannedjad, M.; Ma, Y. J. Mol. Struct. (THEOCHEM) 2003, 664-665, 15.
8. Karelson, M.; Perkson, A. Comput. Chem. (Oxford) 1999, 23, 49.
9. Dunitz, J. D.; Filippini, G.; Gavezotti, A. Tetrahedron 2000, 56, 6595.
10. Bouhmaida, N.; Ghermani, N. E. J. Chem. Phys. 2005, 122, 114101.
11. Pan, J.-F.; Lee, Y.-W. Phys. Chem. Chem. Phys. 2004, 6, 471.
12. Hofmann, D. W. M. Acta Crystallogr., Sect. B: Struct. Sci. 2002, 57, 489.
13. Cho, S. G.; Goh, E. M.; Kim, J. K. Bull. Korean Chem. Soc. 2001, 22, 775.
14. Immirzi, A.; Perini, B. Acta Crystallogr., Sect. A 1977, 33, 216.
15. Murray, J. S.; Brinck, T.; Politzer, P. Chem. Phys. 1996, 204, 289.
16. Ammon, H. L.; Mitchell, S. Propellants, Explos., Pyrotech. 1998, 23, 260.
17. Ammon, H. L. Struct. Chem. 2001, 12, 205.
18. Beaucamp, S.; Marchet, N.; Mathieu, D.; Agafonov, V. Acta Crystallogr., Sect. B: Struct. Sci. 2003, 59, 498.
19. Trohalaki, S.; Pachter, R.; Drake. G. W.; Hawkins, T. Energy Fuels 2005, 19, 279.
20. Ye, C.; Shreeve, J. M. J. Phys. Chem. A 2007, 111, 1456.
21. Jenkins, H. D. B.; Roobottom. H. K.; Passmore, J.; Glasser, L. Inorg. Chem. 1999, 38, 3609.
22. Wang, G.; Xiao, H.; Xu, X.; Ju, X. Propellants. Explos., Pyrotech. 2006, 31, 102.
23. Wang, G.; Xiao, H.; Ju, X.; Gong, X. Propellants, Explos., Pyrotech. 2006, 31, 361.
24. Qiu, L.; Xiao, H.; Gong, X.; Ju, X.; Zhu, W. J. Phys. Chem. A 2006, 110, 3797.
25. Xu, X.; Xiao, H.; Ju, X.; Gong, X.; Zhu, W. J. Phys. Chem. A 2006, 110, 5929.
26. Qiu, L.; Xiao, H.; Gong, X.; Ju, X.; Zhu, W. J. Hazard. Mater. 2007, 141, 280.
27. Allen, F. H. Acta Crystallogr., Sect. B: Struct. Sci. 2002, 55, 380.
28. Gavezzotti, A. J. Am. Chem. Soc. 1989, 111, 1835.
29. Jenkins, H. D. B.; Liebman, J. F. Inorg. Chem. 2005, 44, 6359.
30. Politzer, P.; Murray, J. S.; Brinck, T.; Lane, P. In ACS Symp. Ser. 586; Nelson, J. O., Karu, A. E., Wong, R. B., Eds.; American Chemical Society: Washington, DC, 1994.
31. Murray. J. S.; Politzer, P. In Theoretical and Computational Chemistry; Politzer, P., Murray, J. S., Eds.; Elsevier Scientific: Amsterdam, 1994.
32. Murray, J. S.; Brinck, T.; Lane, P.; Paulsen, K.; Politzer, P. J. Mol. Struct. (THEOCHEM) 1994, 307, 55.
33. Becke. A. D. J. Chem. Phys. 1993, 98, 5648.
34. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
35. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986; pp 271, 298.
36. Jenkins, H. D. B.; Glasser, L.; Klapötke, T. M.; Crawford, M.-J.; Bhasin, K. K.; Lee, J.; Schrobilgen, G. J.; Sunderlin, L. S.; Liebman, J. F. Inorg. Chem. 2004, 43, 6238.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao. O.; Nakai, H.; Klene, M.; Li, X.; Knox. J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.: Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
38. The Visualization ToolKit (VTK), http://www.vtk.org.
39. Lancaster, J. L.; Eberly, D.; Alyassin, A.; Downs, J. H.; Fox, P. T. Med. Phys. 1992, 19, 419.
40. Alyassin, A. M.; Lancaster, J. L.; Downs, J. H.; Fox, P. T. Med. Phys. 1994, 21, 741.
41. Schmidt, M. W.; Gordon, M. S.; Boatz, J. A. J. Phys. Chem. A 2005, 109, 7285.
42. Zorn, D. D.; Boatz, J. A.; Gordon, M. S. J. Phys. Chem. B 2006, 110, 11110.
43. Rice, B. M.; Sorescu, D. C. J. Phys. Chem. B 2004, 108, 17730.
44. Klapötke, T. M. Ludwig-Maximilians University of Munich, private communication.
45. Lyakhov, A. S.; Voitekhovich, S. V.; Ivashkevich, L. S.; Gaponik, P. N. Acta Crystallogr., Sect. E: Struct. Rep. Online 2005, 61, o3645.
46. Crystallographic information cited in ref 22 of Gilardi, R.; Butcher, R. J. J. Chem. Crystallogr. 2000, 30, 599 was provided by Parrish, D., Naval Research Laboratory, Washington. DC, 2007.