Abstract: Our general strategy of a computer-aided search for compounds with the desired physicochemical properties includes three principal stages. The first stage is the selection of possible compositions (molecular formulas) and formulation of structural requirements that may ensure the necessary properties of target compounds. The second stage is computer generation of all molecules that conform to the set of structural constraints formulated at the first stage. The third stage includes the estimation of properties for the resultant compounds and selection of the most promising structures, which may be the targets of a subsequent synthetic search. This strategy was successfully 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 relationships (which may assist in a further search for compounds with similar properties within other classes) were revealed among them. Some of the predicted compounds may be proposed for synthesis, experimental study and possibly for practical use.

Cite: Molchanova M.S. , Pivina T.S. , Arnautova E.A. , Zefirov N.S.
Computer-aided search for high-density energetic compounds among hydrogen-free heterocycles
Journal of Molecular Structure: THEOCHEM. 1999. V.465. N1. P.11-24. DOI: 10.1016/s0166-1280(98)00200-0 WOS OpenAlex

Identifiers:

Web of science:	WOS:000080308400003
OpenAlex:	W1973608645

Citing:

DB	Citing
OpenAlex	33
Web of science	33

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