Pentazole-based energetic ionic liquids: A computational study

被引：26

作者：

Pimienta, Ian S. O.

Elzey, Sherrie

Boatz, Jerry A.

Gordon, Mark S. ^{[1
]}

机构：

[1] Iowa State Univ Sci & Technol, Dept Chem, Ames, IA 50011 USA

[2] USAF, Res Lab, Space & Missile Propuls Div, PRS, Edwards AFB, CA 93524 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 04期

关键词：

D O I：

10.1021/jp0663006

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 structures of protonated pentazole cations (RN5H+), oxygen-containing anions such as N(NO2)(2)(-), NO3-, and ClO4- and the corresponding ion pairs are investigated by ab initio quantum chemistry calculations. The stability of the pentazole cation is explored by examining the decomposition pathways of several monosubstituted cations (RN5H+) to yield N-2 and the corresponding azidinium cation. The heats of formation of these cations, which are based on isodesmic (bond-type conserving) reactions, are calculated. The proton-transfer reaction from the cation to the anion is investigated.

引用

页码：691 / 703

页数：13

共 55 条

[1]

BARTLETT RJ, 2000, CHEM IND, V4, P140

[2]

BELAU L, 2006, COMMUNICATION

[3] Arylpentazoles revisited: Experimental and theoretical studies of 4-hydroxyphenylpentazole and 4-oxophenylpentazole anion [J].