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学科主题: 有机化学
题名: DFT Investigation of Nuclear N-14 Quadrupole Coupling Constants for Four HMX Polymorphs
其他题名: 四种环四亚甲基四硝胺多态性的14N核四极共振参数的DFT研究
作者: Shi LW(史良伟) ; Wu WM(吴文明) ; Tan GM(覃光明) ; Lv J(吕剑) ; Chen MB(陈敏伯) ; Zhao G(赵刚)
通讯作者: 陈敏伯 ; 赵刚
刊名: Chin. J. Chem.
发表日期: 2010
卷: 28, 期:4, 页:531-536
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所
英文摘要: Density functional theory investigation of (14)nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (eta) of beta-HMX, single molecule model is found to be worse than cluster model. The calculated results are more sensitive to the proper model than to the basis set. The calculation for beta-HMX using cluster model at B3LYP/6-311 +G(d,p) level gives better agreement with experiment. This approach was subsequently applied to alpha, gamma, and delta-HMXs. The difference of simulated N-14 NQR frequency was found. The NQR spectrum is useful for the study of explosive or propellant on their detection, phase transition, and aging process.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000277483800006
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20795
Appears in Collections:中科院天然产物有机化学重点实验室_期刊论文

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Recommended Citation:
Shi LW,Wu WM,Tan GM,et al. DFT Investigation of Nuclear N-14 Quadrupole Coupling Constants for Four HMX Polymorphs[J]. Chin. J. Chem.,2010,28(4):531-536.
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