- Correlation between structure and energetic properties of three nitroaromatic compounds: Bis(2,4-dinitrophenyl) ether, bis(2,4,6-trinitrophenyl) ether, and bis(2,4,6-trinitrophenyl) thioether
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Decades after the initial discovery of bis(2,4,6-trinitrophenyl) ether derivatives, the first single-crystal X-ray structures for three members of this compound class can finally be shown and the analytical data could be completed. This group of molecules is an interesting example that illustrates why older predictive models for the sensitivity values of energetic materials like bond dissociation enthalpy and electrostatic potential sometimes give results that deviate significantly from the experimentally determined values. By applying newer models like Hirshfeld surface analysis and fingerprint plot analysis that utilize the crystal structure of an energetic material, the experimentally found trend of sensitivities could be understood and the older models could be brought into a proper perspective. In the future, the prediction of structure-property relationships for energetic molecules starting from a crystal structure can be achieved and should be pursued.
- Reichel, Marco,Dosch, Dominik,Klap?tke, Thomas,Karaghiosoff, Konstantin
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- INVESTIGATION IN THE SERIES OF 2,4,6-TRINITROTHIOPHENOL DERIVATIVES. EFFECT OF DIPOLAR APROTIC SOLVENTS ON THE REACTIVITY OF 2,4,6-TRINITROTHIOPHENOL POTASSIUM SALT IN REACTION WITH 1-CHLORO-2,4,6-TRINITROBENZENE
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The kinetics of the reaction of the 2,4,6-trinitrothiophenol potassium salt with 1-chloro-2,4,6-trinitrobenzene in dipolar aprotic solvents were studied by a spectrophotometric method.According to their activating effect on the reaction, the solvents can be arranged in the following order: DMFA SbCl5.
- Nurgatin, V. V.,Ginzburg, B. M.,Egorova, L. S.,Beskrovnaya, T. G.
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p. 495 - 498
(2007/10/02)
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- INVESTIGATION IN THE SERIES OF 2,4,6-TRINITROTHIOPHENOL DERIVATIVES. XXII. THE EFFECT OF THE NATURE OF THE CATION ON THE KINETICS OF THE REACTIONS OF 2,4,6-TRINITROTHIOPHENOL SALTS WITH 2,4,6-TRINITROCHLOROBENZENE
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In DMFA the potassium, sodium ammonium, methyl- and diethylammonium, anilinium, p-methyl- and p-chloroanilinium, imidazolium, and hydrazinium salts of 2,4,6-trinitrothiophenol exist in the form of solvent-separated ion pairs, irrespective of the nature of the cation.The kinetic parameters of the reactions of the salts with 2,4,6-trinitrochlorobenzene were measured by a spectrophotometric method.The rate of the reactions was identical in all cases in spite of differences in the number of solvent molecules which solvate the ion pair, the nature of the metals, and the basicity of the amines which form the salt.
- Nurgatin, V. V.,Sharnin, G. P.,Ginzburg, B. M.,Kovalenko, V. I.
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p. 921 - 922
(2007/10/02)
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