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Polymorphism in 2-4-6 trinitrotoluene

Polymorphism in 2-4-6 trinitrotoluene
Polymorphism in 2-4-6 trinitrotoluene
Two crystal structures of 2-4-6 trinitrotoluene (TNT) are given, the monoclinic form (a(0) = 1.49113 (1) nm, b(0) = 0.60340 (1) nm, c(0) = 2.08815(3) nm, beta = 110.365 (1)degrees, V = 1.76137 (4) nm(3), space group = P2(1)/a, T = 100 K) and the orthorhombic form (a(0) = 1.4910 (2) nm, b(0) = 0.6031 (2) nm, c(0) = 1.9680 (4) nm, V = 1.7706 (7) nm(3), space group = Pca2(1), T = 123 K). Of these two forms, the most stable is the monoclinic and the less stable is the orthorhombic form. These two polymorphs are shown to be orientational, rather than configurational in character. Due to their restricted molecular motifs, no strong hydrogen bonding exists and the crystalline form is dominated by van der Waals type forces. The two structures are shown to be closely related and an analysis of the two structures shows that they are effectively large scale polytypes. Calorimetric studies show that the two polymorphs are monotropic and that the enthalpy of transformation is very low, concurring with the similarity shown by the diffraction data and calculated lattice energies. The thermal expansion coefficients are defined, and it is shown that both polymorphs have similar thermal expansions.
long-chain compounds, growth features, thermal behavior, 2, 4, 6-trinitrotoluene, crystals, tnt, morphology, form
1528-7483
1027-1032
Vrcelj, Ranko M.
fa39d692-7ecd-487c-a196-a7d5e7cf9306
Sherwood, John N.
df93734a-eb0b-428c-ac6c-95baaff1e885
Kennedy, Alan R.
11fc67a0-5c23-4d3e-b0fe-2ab1fb9555e3
Gallagher, Hugh G.
d375295f-06d6-49b8-9617-4b8a4e536a81
Gelbrich, Thomas
42309d69-eaf1-4bb7-ba2e-db61f338e370
Vrcelj, Ranko M.
fa39d692-7ecd-487c-a196-a7d5e7cf9306
Sherwood, John N.
df93734a-eb0b-428c-ac6c-95baaff1e885
Kennedy, Alan R.
11fc67a0-5c23-4d3e-b0fe-2ab1fb9555e3
Gallagher, Hugh G.
d375295f-06d6-49b8-9617-4b8a4e536a81
Gelbrich, Thomas
42309d69-eaf1-4bb7-ba2e-db61f338e370

Vrcelj, Ranko M., Sherwood, John N., Kennedy, Alan R., Gallagher, Hugh G. and Gelbrich, Thomas (2003) Polymorphism in 2-4-6 trinitrotoluene. Crystal Growth & Design, 3 (6), 1027-1032. (doi:10.1021/cg0340704).

Record type: Article

Abstract

Two crystal structures of 2-4-6 trinitrotoluene (TNT) are given, the monoclinic form (a(0) = 1.49113 (1) nm, b(0) = 0.60340 (1) nm, c(0) = 2.08815(3) nm, beta = 110.365 (1)degrees, V = 1.76137 (4) nm(3), space group = P2(1)/a, T = 100 K) and the orthorhombic form (a(0) = 1.4910 (2) nm, b(0) = 0.6031 (2) nm, c(0) = 1.9680 (4) nm, V = 1.7706 (7) nm(3), space group = Pca2(1), T = 123 K). Of these two forms, the most stable is the monoclinic and the less stable is the orthorhombic form. These two polymorphs are shown to be orientational, rather than configurational in character. Due to their restricted molecular motifs, no strong hydrogen bonding exists and the crystalline form is dominated by van der Waals type forces. The two structures are shown to be closely related and an analysis of the two structures shows that they are effectively large scale polytypes. Calorimetric studies show that the two polymorphs are monotropic and that the enthalpy of transformation is very low, concurring with the similarity shown by the diffraction data and calculated lattice energies. The thermal expansion coefficients are defined, and it is shown that both polymorphs have similar thermal expansions.

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More information

Published date: 2003
Keywords: long-chain compounds, growth features, thermal behavior, 2, 4, 6-trinitrotoluene, crystals, tnt, morphology, form

Identifiers

Local EPrints ID: 20100
URI: http://eprints.soton.ac.uk/id/eprint/20100
ISSN: 1528-7483
PURE UUID: 99eed6e4-d13e-4b94-a5f0-151ef85691c3

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Date deposited: 23 Feb 2006
Last modified: 15 Mar 2024 06:22

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Contributors

Author: Ranko M. Vrcelj
Author: John N. Sherwood
Author: Alan R. Kennedy
Author: Hugh G. Gallagher
Author: Thomas Gelbrich

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