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“最小键级原理”的从头算证实———苯和苯胺类硝基衍生物
引用本文:宋华菊,俞柏恒,肖鹤鸣.“最小键级原理”的从头算证实———苯和苯胺类硝基衍生物[J].化学物理学报,2003,16(5):337-338.
作者姓名:宋华菊  俞柏恒  肖鹤鸣
作者单位:南京理工大学化工学院 南京210094 (宋华菊,俞柏恒),南京理工大学化工学院 南京210094(肖鹤鸣)
摘    要:感度是爆炸物对外界刺激的敏感程度 ,是火药、炸药和起爆药的基本属性 .在外界撞击作用下炸药发生爆炸的难易程度即该炸药的撞击感度 .感度通常依靠实测 ,从理论上加以判别是人们追求的目标 ,故研究炸药感度与结构的关系一直是该领域的热点 .根据撞击引起热解、热解引起爆炸、撞击感度主要与热解引发步骤相关联等思想 ,我们建议了“最小键级原理 (PSBO)”1- 4] :对系列结构相似爆炸物 ,其热解引发键键级 (或重叠布居 )越小 ,则撞击感度越大 ;热解引发键键级越大 ,则撞击感度越小 .该判据已在多系列炸药中获得证实和应用1- 4] .“热解引…

关 键 词:苯的硝基衍生物  苯胺类硝基衍生物  撞击感度  密度泛函理论(DFT)  最小键级原理(PSBO)

The ab initio Confirmation of "the Principle of the Smallest Bond Order"--Nitro Derivatives of Benzene and Aminobenzene
SongHuaju,Yu Baiheng and XiaoHeming.The ab initio Confirmation of "the Principle of the Smallest Bond Order"--Nitro Derivatives of Benzene and Aminobenzene[J].Chinese Journal of Chemical Physics,2003,16(5):337-338.
Authors:SongHuaju  Yu Baiheng and XiaoHeming
Institution:Song Huaju,Yu Baiheng,Xiao Heming*
Abstract:The DFT-B3LPY method, with basis set 6-31G*, is employed to calculate the structures and properties for aromatic explosives containing -NO 2 groups, nitro derivatives of benzene and nitro derivatives of aminobenzene. It is found that there is a parallel relationship between experimental impact sensitivity and bond order of the weakest C-NO 2 bond in a molecule in each series. Previously, based on semiempirical MO calculations, "the principle of the smallest bond order (PSBO) " has been proposed by us to identify the relative magnitudes of impact sensitivity of a series of explosive compounds with similar molecular structures. Here, PSBO is verified powerfully from the ab initio calculations for title compounds.
Keywords:Nitro derivatives of benzene  Nitro derivatives of aminobenzene  Impact sensitivity  Density Function Theory (DFT)  The principle of the smallest bond order (PSBO)  
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