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- W1567758072 abstract "Existing methods of density prediction, which primarily involve the summation of appropriate atomic or group volumes of parts of a molecule, yield what we call a ''normal'' density for a particular chemical composition. However, the compounds of most interest as military explosives often have densities significantly above the norm and predicted densities for memebers of this group frequently are substantially underestimated. A new procedure has been developed that allows a possible crystal packing arrangement for a molecular to be determined, from which a crystal density, usually accurate to within 2% can be calculated. The technique consists of three parts: determination of a reasonable three-dimensional molecular structure; determination of several possible crystal packing arrangements (crystal structures) for this molecular structure; refinement of the unit cell parametrs, molecular orientation and position for each of the potential crystal structures. The lowest energy arrangement from step (3) is used to calculate the crystal density. The crystal densities predicted for both bicyclo-HMX and octanitrocubane are loser than those obtained from additivity methods. This result should be considered when establishing properties for further atempts to synthesize these currently unknown compounds. 15 refs., 5 figs., 10 tabs." @default.
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- W1567758072 date "1987-11-01" @default.
- W1567758072 modified "2023-09-26" @default.
- W1567758072 title "A Procedure for Estimating the Crystal Densities of Organic Explosives" @default.
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