COMPUTER-ASSISTED PREDICTION OF NOVEL TARGET HIGH-ENERGY COMPOUNDS

A methodology of predicting novel target high-energy compounds has bee n developed. A formalized approach to computer generation of structura l isomers starting from previous optimized gross formula has been elab orated on the joined basis of the graph theory, molecular crystal stru cture modeling methods and quantum chemistry calculations. Chemical st ructures are generated as graphs which are subsequently converted to 3 D representations. Then, some physical and chemical properties are cal culated to evaluate the suitability of the generated compounds for pra ctical purposes. Predictive capacity of this approach was demonstrated during the computer generation of new caged compounds structure with high energy content.