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Theoretical Study on Vibrational Spectra, Detonation Properties and Pyrolysis Mechanism for Cyclic 2-Diazo-4,6-dinitrophenol
Xiao-hong Li*,Geng-xin Yin,Xian-zhou Zhang
Author NameAffiliationE-mail
Xiao-hong Li* College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, ChinaLuoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471023, China lorna639@126.com 
Geng-xin Yin Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471023, China  
Xian-zhou Zhang College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China  
Abstract:
Based on the full optimized molecular geometrical structures at the DFT-B3LYP/6-311+G** level, there exists intramolecular hydrogen bond interaction for cyclic 2-diazo-4,6-dinitrophenol. The assigned infrared spectrum is obtained and used to compute the thermodynamic properties. The results show that there are four main characteristic regions in the calculated IR spectra of the title compound. The detonation velocities and pressures are also evaluated by using Kamlet-Jacobs equations based on the calculated density and condensed phase heat of formation. Thermal stability and the pyrolysis mechanism of 2-diazo-4,6-dinitrophenol are investigated by calculating the bond dissociation energies at the B3LYP/6-311+G** level.
Key words:  Cyclic 2-diazo-4,6-dinitrophenol, Pyrolysis mechanism, Detonation property, Infrared spectrum
FundProject:
环状2-重氮基-4,6-二硝基苯酚振动光谱、爆轰特性和热解机理的理论研究
李小红*,尹更新,张现周
摘要:
利用B3LYP方法/6-311+G**方法对环状2-重氮基-4,6-二硝基苯酚进行几何优化,频率分析无虚频. 计算结果表明该化合物存在分子内氢键,并存在4个主要的特征光谱区. 设计等键反应计算其生成焓,并对目标化合物的热稳定性和热解机理进行分析;运用Kamlet-Jacobs方程预测其爆速和爆压;结果表明环状2-重氮基-4,6-二硝基苯酚有较高的密度、爆速、爆压和较好的热稳定性.
关键词:  环状2-重氮基-4,6-二硝基苯酚,热解机理,爆轰特性,红外光谱
DOI:10.1088/1674-0068/25/05/545-551
分类号: