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多硝基苯酸酯炸药分子键离解能与撞击感度关系研究
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：O56[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]贵州师范大学理学院,贵阳550001, [2]安庆师范学院物理与电气工程学院,安庆246133, [3]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金（10676025）;高等学校博士学科点专项基金（20050610010）;贵州省教育厅自然科学重点项目（黔教科2006204）;贵州省科学技术基金（黔科合J字[2008]2232号）;贵州省优秀科技教育人才省长基金（黔省专合字[2008]27号）
作者： 宋晓书[1], 余春日[2], 令狐荣锋[1,3], 杨向东[3]
关键词： 密度泛函理论, 苯酸酯炸药, 键离解能, 撞击感度, density functional theory, benzoate explosives, bond dissociation energy （BDE）, impact sensitivities
中文摘要：

用密度泛函方法，在B3LYP-6．31G^＊、B3P86／6-31G^＊和B3LYP-6—311G^＊三种理论水平对四个含硝基烷基的苯酸酯炸药分子进行了几何结构全优化、能量和频率计算．并对这些炸药分子苯环上的C-N02和烷基上的CNO2键离解能分别进行了三种理论水平的计算．结果表明，这类分子中的最弱键是烷基上的CNO2键．进一步分析实验撞击感度与分子中最弱键离解能量的关系，结果表明，分子最弱键离解能与分子总能量的比值BDE／E和实验撞击感度1150％之间存在一个几乎线性的关联关系．BDE/E是表征炸药撞击感度的一个实用的合理指针．

英文摘要：

Geometry optimizations, energy and frequency calculations were performed for four benzoate molecules with nitro alkyl using the GAUSSIAN98 package. The bond dissociation energy （BDE） for removal of the NO2 group from the benzene ring and from the alkyl were calculated for the four molecules employing the B3LYP-6-31G^＊ ,B3P86/6-31G^＊ and B3LYP-6-311G^＊ methods of Density Functional Theory, respectively. It is shown that the C-NO^＊ bond of the alkyl is the weakest bond in these molecules. Exploring the correlation between the impact sensitivity and BDE, results indicated that BDE/E is a reasonable practical indicator of explosive sensitivity.

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期刊信息
  • 《原子与分子物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 原子与分子物理专业委员会 四川省物理学会 四川大学
  • 主编：芶清泉
  • 地址：成都市一环路南一段24号
  • 邮编：610065
  • 邮箱：yzyf@chinajournal.net.cn
  • 电话：028-85405516
  • 国际标准刊号：ISSN：1000-0364
  • 国内统一刊号：ISSN：51-1199/O4
  • 邮发代号:62-54
  • 获奖情况:
  • 四川省高等学校优秀期刊,四川省科技期刊优秀期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,日本日本科学技术振兴机构数据库,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4084