| 甲基苯丙胺光谱性质的密度泛函分析与指认 |
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| 引用本文： | 陈凯浩,钟爱国.甲基苯丙胺光谱性质的密度泛函分析与指认[J].当代化工,2014(1):29-31. |
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| 作者姓名： | 陈凯浩 钟爱国 |
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| 作者单位： | 浙江省台州学院医药化工学院,浙江台州316000 |
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| 摘 要： | 采用密度泛函理论的DFT/B3LYP/6-311+G(d,p)方法和基组,对甲基苯丙胺的UV-Vis光谱,IR光谱,1HNMR光谱和荧光光谱进行了理论模拟和指认。自然电荷计算表明,胺基N和H原子很可能是其发挥药理活性的亲电和亲核反应中心。
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| 关 键 词： | 冰毒 密度泛函理论 电子光谱 |
Density Functional Analysis and Spectral Identification of Methamphetamine |
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| CHEN Kai-hao,ZHONG Ai-guo.Density Functional Analysis and Spectral Identification of Methamphetamine[J].Contemporary Chemical Industry,2014(1):29-31. |
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| Authors: | CHEN Kai-hao ZHONG Ai-guo |
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| Affiliation: | (College of Pharmaceutical and Chemical Engineering, Taizhou University, Zhejiang Taizhou 316000, China) |
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| Abstract: | Using density functional theory DFT/B3LYP/6-311 ＋ G （d, p） method and basis set, UV-Vis spectroscopy, IR spectroscopy, 1HNMR spectrum and fluorescence spectroscopy of methamphetamine were studied by the theoretical simulation and identification. Natural charge calculation shows that N and H atoms of amine may be electrophilic and nucleophilic reaction center to play the pharmacological activity. |
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| Keywords: | Ice Density functional theory Electronic spectra |
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