Computer-aided search for high-density energetic compounds among hydrogen-free heterocycles

Our general strategy of a computer-aided search for compounds with the desi red physicochemical properties includes three principal stages. The first s tage is the selection of possible compositions (molecular formulas) and for mulation of structural requirements that may ensure the necessary propertie s of target compounds. The second stage is computer generation of all molec ules that conform to the set of structural constraints formulated at the fi rst stage. The third stage includes the estimation of properties for the re sultant compounds and selection of the most promising structures, which may be the targets of a subsequent synthetic search. This strategy was success fully applied to search for high-density energetic compounds among nitrogen -containing hydrogen-free aromatic heterocycles structurally similar to the highly stable energetic compound known as TACOT. A number of hypothetical substances with calculated energy content and density higher than those of TACOT were predicted, and certain qualitative structure-property relationsh ips (which may assist in a further search for compounds with similar proper ties within other classes) were revealed among them. Some of the predicted compounds may be proposed for synthesis, experimental study and possibly fo r practical use. (C) 1999 Elsevier Science B.V. All rights reserved.