甲基苯丙胺在水溶液中第一性原理研究

Study on first principle of methyl amphetamine in aqueous solution

本次设计研究了甲基苯丙胺在纯甲醇及9+1水溶液中的分子荧光光谱,得到发生溶剂化作用的的规律,并采用密度泛函计算验证了谱图的变化实质,得出了不同浓度、不同种类溶液中冰毒分子存在时所构成的团簇构型。比较了单溶剂体系和双溶剂体系对冰毒分子的影响效果,发现冰毒中N是与甲醇分子优先发生了力的作用,水则与甲醇作用,从而使混合溶剂的微观结构比单溶剂时趋于稳定的结构。通过比较不同种类,不同浓度的溶液中团簇分子的荧光强度和稳定性,说明了溶剂对冰毒的水溶性特性的影响。

The design of molecular fluorescence spectroscopy of methyl amphetamine in pure methanol and 9＋ 1 aqueous solution was studied. The solvation rule was obtained, and the changes in substance of spectroscopy were testified by density functional theory. The different configurations of methyl amphetamine in different concen- tration and different solutions were obtained. The effect of single solution and multiple solutions on methyl am- phetamine were compared. It is found that N in methyl amphetamine reacted with methyl alcohol preferentially then water. The methyl amphetamine was more stable in multiple solutions than in single solution. The effect of so- lution on water-solubility of methyl amphetamine was studied by comparing fluorescence intensity and stability of cluster molecules in different types and solutions.