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- W2078583440 abstract "Computations by density functional theory (DFT) method were performed on a series of di-s-tetrazine derivatives with different substituents and linkages. The heat of formation (HOF) was predicted by designed isodesmic reaction. The results illustrated that introductions group –N 3 or –N=N– could augment the HOF extremely. The crystal structures were obtained by molecular mechanics methods with dreiding force field. Detonation performance was evaluated by using the Kamlet-Jacobs based on the calculated density and HOF. It was found that –ONO 2 , –NF 2 , –NH–NH– and –N=N– groups were effective to enhance the detonation performance of these derivatives. Seven compounds were screened as the potential candidates for high energy density materials." @default.
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- W2078583440 date "2014-11-01" @default.
- W2078583440 modified "2023-10-16" @default.
- W2078583440 title "Theoretical Studies on an Energetic Material: Di-s-Tetrazine Derivatives" @default.
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- W2078583440 doi "https://doi.org/10.4028/www.scientific.net/amr.1058.122" @default.
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