| 甲卡西酮光谱性质的密度泛函模拟与指认 |
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| 引用本文： | 徐鹏宇,苏婉芬,钟爱国.甲卡西酮光谱性质的密度泛函模拟与指认[J].当代化工,2014(3):334-336,339. |
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| 作者姓名： | 徐鹏宇 苏婉芬 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方法和6-311+G(d,p)基组,对甲卡西酮(C10H13NO)的UV-Vis光谱,ECD光谱,IR光谱,拉曼光谱,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和甲基C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： | 甲卡西酮 密度泛函理论 电子光谱 |
Density Functional Analysis and Spectral Properties Identification of Methcathinone |
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| XU Peng-yu,SU Wan-fen,ZHONG Ai-guo.Density Functional Analysis and Spectral Properties Identification of Methcathinone[J].Contemporary Chemical Industry,2014(3):334-336,339. |
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| Authors: | XU Peng-yu SU Wan-fen ZHONG Ai-guo |
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| Affiliation: | (College of Pharmaceutical and Chemical Engineering, Zhejiang Taizhou 316000, China) |
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| Abstract: | The density functional theory DFT/B3LYP/6-311＋G（d, p） method and basis set were used to carry out theoretical simulation and identification for UV-Vis spectroscopy, IR spectroscopy, ^1HNMR spectrum and fluorescence spectroscopy of methcathinone. Natural charge calculations show that amine N and methyl C atoms may be the electrophilic and nucleophilic reaction center that can play pharmacological activity. |
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| Keywords: | Methcathinone Density functional theory Electronic spectra |
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