COMPUTER-ASSISTED PREDICTION OF NOVEL TARGET HIGH-ENERGY COMPOUNDS

A methodology of predicting novel target high-energy compounds has been developed. A formalized approach to computer generation of structural isomers starting from previous optimized gross formula has been elaborated on the joined basis of the graph theory, molecular crystal structure modeling methods and quantum chemistry calculations. Chemical structures are generated as graphs which are subsequently converted to 3D representations. Then, some physical and chemical properties are calculated to evaluate the suitability of the generated compounds for practical purposes. Predictive capacity of this approach was demonstrated during the computer generation of new caged compounds structure with high energy content.