Triazolium-based energetic ionic liquids

被引:164
作者
Schmidt, MW
Gordon, MS [1 ]
Boatz, JA
机构
[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA
[2] USAF, Res Lab, Space & Missile Propuls Div, Edwards AFB, CA 93524 USA
关键词
D O I
10.1021/jp058149q
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 decornposition of these materials?.
引用
收藏
页码:7285 / 7295
页数:11
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