Schmidt Michael W, Gordon Mark S, Boatz Jerry A
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
J Phys Chem A. 2005 Aug 18;109(32):7285-95. doi: 10.1021/jp058149q.
The energetic ionic liquids formed by the 1,2,4-triazolium cation family and dinitramide anion are investigated by ab initio quantum chemistry calculations, to address the following questions: How does substitution at the triazolium ring's nitrogen atoms affect its heat of formation, and its charge delocalization? What kind of ion dimer structures might exist? And, do deprotonation reactions occur, as a possible first step in the decomposition of these materials?
通过从头算量子化学计算研究了由1,2,4 - 三唑鎓阳离子家族和二硝酰胺阴离子形成的高能离子液体，以解决以下问题：三唑鎓环氮原子上的取代如何影响其生成热及其电荷离域？可能存在哪种离子二聚体结构？并且，去质子化反应是否会发生，作为这些材料分解的可能第一步？
