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为分析指甲花醌(Lawsone)分子的化学反应性质,分别在B3LYP/6-31+G(d,p)和B3LYP/6-311++G(2d,3p)水平上,进行了其分子结构优化,并以导体连续极化模型(CPCM)作为溶剂化模型,计算了在气相和水溶液中其电离能、分子的硬度和亲电性、收敛的福井函数及总能量等单点反应性指数性质,以确定和区分在不同反应状态下反应性能的变化。结果表明,气相和溶剂化状态下,C11和C16位原子均易发生亲电反应,且C16原子的亲电性最强,可与汗迹中的氨基酸优先发生反应,通过复杂机制产生检测指纹的橙红色荧光物质,用于微量氨基酸的检测。文中采用的两种基组和福井函数值均能够较准确地预测该分子反应性质变化的趋势,其中较大的基组B3LYP/6-311++G(2d,3p)的结果,更能显著区分不同位置反应性能的差别。
In order to analyze the chemical reaction properties of Lawsone molecules, the molecular structures were studied at B3LYP / 6-31 + G (d, p) and B3LYP / 6-311 ++ G (2d, 3p) (CPC) as the solvation model, the single point reactivity index properties such as ionization energy, hardness and electrophilicity of molecules, the Fukui function of convergence and total energy in gas and aqueous solution were calculated. To determine and distinguish between the reaction under different reaction state changes. The results show that both C11 and C16 atoms are prone to electrophilic reaction in gas phase and solvated state, and C16 atom has the strongest electrophilicity. It can preferentially react with the amino acids in the sweat trace to produce fingerprints through complex mechanisms Orange-red fluorescent material for the detection of trace amino acids. The two basis sets and the Fukui function values used in this paper are able to predict more accurately the change of the reaction properties of the molecule. The results of the larger basis set B3LYP / 6-311 ++ G (2d, 3p) are more significant Differentiate the differences in the performance of different locations.