含能配合物的理论研究二-(5-硝基-2Htetrazolato-N2)四氨基Co(Ⅲ)高氯酸盐(BNCP)及其过渡金属高氯酸盐类比物

来源 :第七届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户：wangzixiaoxun

【摘要】

：

在密度泛函理论DFT的TPSS级别下研究二-(5-硝基-2Htetrazolato-N2)四氨基Co(Ⅲ)高氯酸盐(BNCP)及其过渡金属高氯酸盐类比物的几何构象和电子结构,以清楚它们禁带和撞击敏感度

【作者】

：

尚静张建国张同来黄辉胜张绍文舒远杰

【出处】

：

第七届国际分子模拟与信息技术应用学术会议

【发表日期】

：

2014年10期

【关键词】

：

BNCP材料过渡金属高氯酸盐类比物电子结构密度泛函理论法

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在密度泛函理论DFT的TPSS级别下研究二-(5-硝基-2Htetrazolato-N2)四氨基Co(Ⅲ)高氯酸盐(BNCP)及其过渡金属高氯酸盐类比物的几何构象和电子结构,以清楚它们禁带和撞击敏感度间的联系.自然键轨道(NBO)分析说明Co配合物的金属—配位基之间作用是共价键,其他的为离子键.静电势分析说明来自硝基四唑环和高氯酸盐的O是负电势,而其他的为正电势.该研究旨在更好理解禁带和撞击敏感度间的联系.

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含能配合物的理论研究二-(5-硝基-2Htetrazolato-N2)四氨基Co(Ⅲ)高氯酸盐(BNCP)及其过渡金属高氯酸盐类比物

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