COMPUTER-GENERATION OF CAGED FRAMEWORKS WHICH CAN BE USED AS SYNTHONSFOR CREATING HIGH-ENERGETIC MATERIALS

A methodology for computer-assisted generation of novel high-energetic compounds with the given gross formula is described. On the first ste p, structures are generated as graphs in the form of connectivity matr ices, using the GEM program. Each of these graphs is input into the MO LGEO 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 b asis of these data, it is possible to estimate the energy content and the crystal density of the corresponding molecular crystals for each o f the structures and, therefore, to evaluate their suitability for pra ctical purposes.