A theoretical examination of the molecular packing, intermolecular bonding and crystal morphology of 2,4,6-trinitrotoluene in relation to polymorphic structural stability

Journal of Materials Chemistry

Volumn 7, Issue 2, 1997, Pages 229-235

  Gallagher, Hugh G ^a   Roberts, Kevin J ^b   Sherwood, John N ^a   Smith, Lorna A ^a,b  

^a UNIVERSITY OF STRATHCLYDE   (United Kingdom)

^b HERIOT WATT UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000569914     PISSN: 09599428     EISSN: None     Source Type: Journal    
DOI: 10.1039/a603983i     Document Type: Article

References (44)

1. J. A. R. P. Sarma and G. R. Desiraju, J. Chem. Soc., Perkin Trans. 2, 1987, 1187.
2. W. Jones, C. R. Theocharis, J. M. Thomas and G. R. Desiraju, J. Chem. Soc., Chem Commun., 1983, 1443.
3. M. C. Etter, R. B. Kress, J. Bernstein and D. J. Cash, J. Am. Chem Soc., 1984, 106, 6921.
4. A. Gavezzotti and G. Filippini, J. Am. Chem. Soc., 1995, 117, 12299.
5. V. Benghiat and L. Leiserowitz, J. Chem. Soc., 1972, 1763.
6. J. D. Dunitz and J. Bernstein, Acc. Chem. Res., 1995, 28, 193.
7. G. Desiraju, Crystal Engineering, the Design of Organic Solids, Mater. Sci. Monogr., 54, Elsevier, Amsterdam, 1989.
8. L. A. Errede, M. C. Etter, R. C. Williams and S. M. Darnauer, J. Chem. Soc., Perkin Trans. 2, 1981, 233.
9. J. Bernstein, I. Bar and A. Christensen, Acta Crystallogr., Sect. B, 1976, 32, 1609.
10. I. Bar and J. Bernstein, Acta Crystallogr., Sect. B, 1977, 33, 1738.
11. I. Bar and J. Bernstein, Acta Crystallogr., Sect. B, 1982, 38, 121.
12. J. Bernstein, M. Engel and A. T. Hagler, J. Chem. Phys., 1981, 75, 2346.
13. L. A. Burkardt and J. H. Bryden, Acta Crystallogr., 1954, 1, 135.
14. J. R. C. Duke, 1981, unpublished work.
15. P. Freidlander, Z. Kristallogr., 1879, 3, 169.
16. E. Hertel and G. Römer, Z. Phys. Chem. B, 1930, 2, 77.
17. R. Hullgren, J. Chem. Phys., 1936, 4, 84.
18. E. Artini, R. C. Acad. Lincei, 1915, 24, 274.
19. W. C. McCrone, Anal. Chem., 1949, 21, 1583.
20. H. G. Gallagher and J. N. Sherwood, The Influence of Lattice Imperfections on the Chemical Reactivity of Solids: The Growth and Purification of TNT Single Crystals., Avail. NTVS. Gov. Rep. Announce. Index (NS), 1984, 84, 83.
21. H. G. Gallagher and J. N. Sherwood, The Growth and Purification of Single Crystals of TNT, Mater. Res. Soc. Symp. Proc., 1993, 296, 215.
22. H. G. Gallagher and J. N. Sherwood, J. Chem. Soc., Faraday Trans., 1996, 92, 2107.
23. P. Bladon and R. Breckinridge, INTERCHEM, University of Strathclyde, UK, 1986.
24. R. Docherty, PhD Thesis, Strathclyde University, 1989.
25. R. Buckingham and J. Corner, Proc. R. Soc. London, 1947, 189, 118.
26. G. Nemethy, M. S. Pottle and H. A. Scheraga, J. Phys. Chem., 1983, 87, 1883.
27. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy and J. J. P Stewart, J. Am. Chem. Soc., 1985, 107, 3902.
28. J. J. P. Stewart, J Comput.-Aided Mol. Design, 1990, 4, 1.
29. G. Clydesdale, R. Docherty and K. J. Roberts, Comput. Phys. Commun., 1991, 64, 311.
30. G. Clydesdale, R. Docherty and K. J. Roberts, QCPE Program No. 670, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana, USA.
31. G. Clydesdale, R. Docherty and K. J. Roberts, Proc. Conf. Crystal Growth Organic Materials, ed. A. S. Myerson, D. A. Green and P. Meenen Washington, DC, 1995;
32. J. Crystal Growth, 1996, 166, 78.
33. F. A. Momany, R. F. McGuire, A. W. Burgess and H. A. Scheraga, J. Phys. Chem., 1975, 79, 2361.
34. S. Lifson, A. T. Hagler and P. Dauber, J. Am. Chem. Soc., 1979, 101, 5111.
35. D. E. Williams, J. Chem. Phys., 1966, 45, 3370.
36. A. Bravais, Etudes Crystallographiques, Paris, 1913.
37. G. Freidel, Bull. Soc. Fr. Mineral., 1907, 30, 326.
38. J. D. H. Donnay and D. Harker, Am. Mineral., 1937, 22, 463.
39. J. R. Holden, C. Dickinson and C. M. Bock, J. Phys. Chem., 1972, 76, 3597.
40. C. Dickinson, J. M. Stewart and J. R. Holden, Acta Crystallogr., 1966, 21, 663.
41. W. R. Carper, L. P. Davis and M. W. Extine, J. Phys. Chem., 1982, 86, 459.
42. G. Edwards, Trans. Faraday Soc., 1950, 46, 423.
43. C. Lenchitz and R. W. Velidly, J. Chem. Eng. Data, 1920, 15, 3, 401.
44. D. G. Graber, F. C. Rauch and A. J. Fanelli, J. Phys. Chem., 1969, 73, 3514.