Molecular properties and intermolecular interaction for l,l-diamino-2,2-dinitroethene and its three cyclic homologs

摘要

New calculated results were obtained for 1, l-diamino-2,2-dinitroethene and such its cyclic homologs as 2-(dinilromethylene)-l ,3-diazacycIopentane, 2-(dinitromethylene)-l ,3-diazacyclohexane and 2-(dinitromethylene)-l,3-diazacycloheptane. Several calculating methods implemented in the Gaussian 09 computer program were used for this purpose. All possible molecular properties of considered explosive substances were determined for isolated molecules. The associates of several interacting molecules in the size up to 5 pieces and the clusters in the size up to 80 pieces were examined too. The density functional method with the B3LYP hybrid functional and the 6-31 +G(d,p) basis set was used for these calculations. The enthalpies of formation of studied volecules in the gas phase were calculated using the CBS-4M and B3LYP/6-311+G(2d.2p) methods and the atomiza-tion energy approach. The rather large clusters were studied using the methods of molecular mechanics and semi-empirical quantum calculations. A good comparative picture was obtained for the molecular properties and intermolecular interaction of all the studied homologous substances.