Enthalpy of formation of CL-20

被引：26
|
作者：
Dorofeeva, Olga V. [1 ]
Suntsova, Marina A. [1 ]
机构：
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1057卷
基金：
俄罗斯基础研究基金会;
关键词：
Enthalpy formation; Isodesmic reactions; G4(MP2) method; DFT/B3LYP/cc-pVTZ method; Enthalpy of sublimation; CL-20; DENSITY-FUNCTIONAL THEORY; THEORETICAL PREDICTION; THERMAL-STABILITY; HEATS; SUBLIMATION; NITRAMINES;
D O I：
10.1016/j.comptc.2015.01.015
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 gas-phase enthalpy of formation of CL-20 was predicted within the range of 500-550 kJ/mol on the basis of isodesmic reaction calculations using the G4(MP2) and B3LYP/cc-pVTZ levels of theory. These values combined with the most probable values of enthalpy of sublimation, 150-170 kJ/mol, suggest the values in the range between 330 and 400 kJ/mol for the enthalpy of formation of solid CL-20, in agreement with the reported experimental value of 377.4 +/- 13 kJ/mol when the combined errors of experimental and theoretical determinations are taken into account. Thus, our calculations do not support a substantially larger value of similar to 550 kJ/mol for the enthalpy of formation of solid CL-20 suggested recently from several quantum chemical calculations. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：54 / 59
页数：6
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