化工新型材料

化工新型材料 ›› 2019, Vol. 47 ›› Issue (2) : 184-187.

科学研究

五环[5.4.0.0^2,6.0^3,10.0^5,9]十一烷及其衍生物结构和性能的理论预测

李彦军, 王渭娜, 吕剑, 杜改

作者信息 +

Theoretical predicition on the structure and property of pentacyclo [5.4.0.0^2,6.0^3,10.0^5,9]undecane and its derivative

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Received		Published
2018-06-25		2019-02-20
Issue Date	Revised Date
2019-03-18	2018-06-25

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摘要

在DFT-B3LYP/6-31G^**水平上,研究了五环[5.4.0.0^2,6.0^3,10.0^5,9]十一烷(PCU)及其24个衍生物的结构和性能。设计等键反应计算了生成热。基于统计热力学原理计算拟合了200～1200K温度范围内体系的热力学函数,利用Kamlet-Jacobs方程估算了爆轰性能。研究结果认为,三硝基苯基五环[5.4.0.0^2,6.0^3,10.0^5,9]十一烷(25号化合物)是这些衍生物中爆轰性能最优的化合物,为PCU衍生物的合成和进一步研究提供了基础数据和规律性指导。

Abstract

The systematic research on the structures and properties of pentacyclo [5.4.0.0^2,6.0^3,10.0^5,9]undecane (PCU) and total of 24 its derivatives at the DFT-B3LYP/6-31G^** was devoted.Their formation heat (Δ_fH^θ) was evaluated by the isodesmic reactions.Their thermodynamic functions in the temperature range of 200～1200 K were calculated on the basis of statistical thermodynamic principles and their detonation performances were predicted by kamlet-Jacobs equations.The studies showed that the detonation property of trinitrophenyl PCU was superior to other PCU derivatives.In addition,these results would provided basic data and regularity guidance for further investigation of PCU derivatives.

关键词

五环[5.4.0.0² / 6.0³ / 10.0⁵ / 9]十一烷 / 等键反应 / 热力学性质 / 爆轰性能

Key words

pentacyclo [5.4.0.0^2,6.0^3,10.0^5,9]undecane (PCU) / isodesmic reaction / thermodynamic property / detonation property

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李彦军, 王渭娜, 吕剑, 杜改. 五环[5.4.0.0^2,6.0^3,10.0^5,9]十一烷及其衍生物结构和性能的理论预测[J]. 化工新型材料, 2019, 47(2): 184-187 DOI:

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