COMPUTER-GENERATION OF CAGED FRAMEWORKS WHICH CAN BE USED AS SYNTHONS FOR CREATING HIGH-ENERGETIC MATERIALSстатья
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Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация:A methodology for computer-assisted generation of novel high-energetic compounds with the given gross formula is described. On the first step, structures are generated as graphs in the form of connectivity matrices, using the GEM program. Each of these graphs is input into the MOLGEO program, yielding a number of possible stereo-isomers in the form of 3D structures. Subsequent optimization by MM2 allowed to evaluate the precise molecular geometry and the enthalpy of formation. On the basis of these data, it is possible to estimate the energy content and the crystal density of the corresponding molecular crystals for each of the structures and, therefore, to evaluate their suitability for practical purposes.