Abstract
Crystal structure of 4,4'-dinitro-3,3'-diazenofuroxan (DNDAF) was solved by molecular simulation methods to predict their possible crystal structure and properties. The calculated crystal structures were compared with experimentally determined crystal structure 4,4'-dinitroazofurazan (DNAF).
Prediction of DNDAF crystal structure was solved by direct calculation of DNDAF crystal structure on the base of modified molecular strategies developed previously for 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12-tetraazatetracyclo [5.5.0.03,11.05.9]dodecane (TNIW). These basic properties were compared: total crystal energy for calculated DNDAF and for experimental and modified DNAF, description of space group, arrangement of individual molecules in the different crystal groups.
Calculations were done with Cerius2 and Material Studio modelling environment with using modules allowing crystal structure prediction.