Multilevel quantum chemical calculation of the enthalpy of formation of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]-tetrazine-4,6-di-N-dioxide

被引：0
|
作者：
V. G. Kiselev
N. P. Gritsan
V. E. Zarko
P. I. Kalmykov
V. A. Shandakov
机构：
[1] Russian Academy of Sciences,Institute of Chemical Kinetics and Combustion, Siberian Division
[2] Novosibirsk State University,undefined
[3] Federal Scientific and Production Center,undefined
来源：
Combustion, Explosion, and Shock Waves | 2007年 / 43卷
关键词：
furazano-1,2,3,4-tetrazine-1,3-dioxide; enthalpy of formation; enthalpy of sublimation; quantum chemical calculations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The enthalpy of formation in the standard state for the promising novel energetic material [1,2,5]oxadiazolo[3,4-e][1,2,3,4]-tetrazine-4,6-di-N-dioxide (furazano-1,2,3,4-tetrazine-1,3-dioxide) was calculated using a theoretically calculated value of the heat of formation in the gas phase and am experimentally measured value of the heat (enthalpy) of sublimation. The theoretical calculations were performed using the G2, G3, and CBS-QB3 high-accuracy multilevel quantum chemical techniques.
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页码：562 / 566
页数：4
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