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环杂硝胺结构和性能的DFT比较研究
引用本文:肖继军,张骥,杨栋,肖鹤鸣.环杂硝胺结构和性能的DFT比较研究[J].化学学报,2002,60(12):2110-2114.
作者姓名:肖继军  张骥  杨栋  肖鹤鸣
作者单位:南京理工大学化工学院,南京,210094
基金项目:国防科工委基础研究项目
摘    要:用密度泛函理论(DFT)B3LYP方法,在6-31G^**基组水平下,全优化计算了 环二甲撑二硝胺(DAX)、环三甲撑三硝胺(RDX)、环四甲撑四硝胺(HMX)和环 五甲撑五硝胺(CRX)共4种环杂硝胺同系物的分子几何构型、电子结构、IR谱和热 力学性质,揭示了它们结构和性质的异同。基于Kamlet公式计算了这4种化合物的 爆速和爆压,求得与已有实验相符的递变规律。

关 键 词:硝胺  密度泛函理论  分子结构  热力学性质  红外分光光度法  热力学性质
修稿时间:2002年5月7日

DFT Comparative Studies on the Structures and Properties of Heterocyclic Nitramines
XIAO,Ji-Jun ZHANG,Ji YANG,Dong XIAO,He-Ming.DFT Comparative Studies on the Structures and Properties of Heterocyclic Nitramines[J].Acta Chimica Sinica,2002,60(12):2110-2114.
Authors:XIAO  Ji-Jun ZHANG  Ji YANG  Dong XIAO  He-Ming
Institution:Institute of Chemical Engineering, Nanjing University of Science and Technology,Nanjing(210094)
Abstract:The optimized molecular geometries, electronic structures, IR spectra and thermodynamic properties of four homologs of heterocyclic nitramine: cyclodimethylenedinitramine (DAX), cyclotrimethylenetrinitramine (RDX), cyclotetramethylenetetranitramine (HMX) and cyclopentamethylenepentanitramine (CRX), were calculated by DFT-B3LYP method at 6-31G ** level. It reveals the similarities and differences in their structures and properties. Their detonation properties were calculated by Kamlet formula and the values are in agreement with the experimental results. It is found that the detonation velocities and detonation pressures increase with the increment of ring of the title compounds.
Keywords:heterocyclic nitramine  density functional theory  molecular structure  IR spectra  thermodynamic properties  detonation properties  
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