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富氮杂环（C17N10O2）的结构与光谱研究
  • ISSN号：0490-6756
  • 期刊名称：《四川大学学报：自然科学版》
  • 时间：0
  • 分类：O562[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金和中国工程物理研究院联合基金资助（10676025）
作者： 张文举[1], 程新路[1]
关键词： 杂环, B3LYP, TATB, 几何结构, 红外光谱, heterocycle, B3 LYP, TATB, structure, infrared spectra
中文摘要：

利用密度泛函理论方法研究1，3，5-三氨基2，4，6-三硝基苯（TATB）在高温冲击波条件下热分解过程中产生的一种重要的聚合物-富氮杂环（C17N10O2）．对其可能的几何结构与红外光谱进行了理论研究．得到富氮杂环（C17N10O2）的相对稳定的结构有七种（Ⅰ、Ⅱ、Ⅲ、Ⅳ、Ⅴ、Ⅵ、Ⅶ），其中最稳定的一种是Ⅴ，而且结构Ⅴ的红外频率最小，相比其他的有明显的红移．

英文摘要：

Density-Functional Theory is used to study the geometrical structure and IR harmonic vibrational spectrum of Nitrogen-Rich Heterocycles （C17 N10O2 ）. The Nitrogen-Rich Heterocycles （C17 N10 O2） come from the decomposition of TATB under the high temperature shock wave. Seven stable geometries structure （Ⅰ、Ⅱ、Ⅲ、Ⅳ、Ⅴ、Ⅵ、Ⅶ） of Nitrogen-Rich Heterocycles are obtained. The most stable structure is structure V and the IR frequency value of structure V is the smallest. Compared with other structures, the IR spectrum of the structure V has an obvious red shift.

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期刊信息
  • 《四川大学学报：自然科学版》
  • 中国科技核心期刊
  • 主管单位:国家教育部
  • 主办单位:四川大学
  • 主编：刘应明
  • 地址：成都九眼桥望江路29号
  • 邮编：610064
  • 邮箱：
  • 电话：028-85410393 85412393
  • 国际标准刊号：ISSN：0490-6756
  • 国内统一刊号：ISSN：51-1595/N
  • 邮发代号:62-127
  • 获奖情况:
  • 国家“双效”期刊,四川省十佳科技期刊,教育部全国高校优秀学报二等奖（1995，1999）,四川省科技优秀期刊一等奖（1996，2000）
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  • 被引量:10542