当代化工
噹代化工
당대화공
CONTEMPORARY CHEMICAL INDUSTRY
2014年
1期
29-31
,共3页
冰毒%密度泛函理论%电子光谱
冰毒%密度汎函理論%電子光譜
빙독%밀도범함이론%전자광보
Ice%Density functional theory%Electronic spectra
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。
採用密度汎函理論的DFT/B3LYP/6-311+G(d,p)方法和基組,對甲基苯丙胺的UV-Vis光譜，IR光譜,1HNMR光譜和熒光光譜進行瞭理論模擬和指認。自然電荷計算錶明，胺基N和H原子很可能是其髮揮藥理活性的親電和親覈反應中心。
채용밀도범함이론적DFT/B3LYP/6-311+G(d,p)방법화기조,대갑기분병알적UV-Vis광보，IR광보,1HNMR광보화형광광보진행료이론모의화지인。자연전하계산표명，알기N화H원자흔가능시기발휘약리활성적친전화친핵반응중심。
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.
