期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 19, 页码 4496-4500出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp800930d
关键词
-
We have studied the intra- and intermolecular hydrogen transfer in a crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) by means of an embedded cluster method and density functional theory (DFT). W e found that, even though both of these materials have similar amino- and nitro-functional groups and layered crystalline structures, there are important differences in the mechanisms of hydrogen transfer. In particular, our calculations suggest that the proton migration from an amino-group to a nitro-group of the same molecule is a feasible process in TATB but not in DADNE. At the same time, we have found that no intermolecular hydrogen transfer occurs in either molecular crystal. These results imply that the activation of the decomposition reactions proceeds via different paths in these two materials.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据