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利用Materials Studio软件建立1,2-萘醌-4-磺酸钠、腺嘌呤及二者作用物的三维分子模型,对腺嘌呤与1,2-萘醌-4-磺酸钠显色反应进行模拟。通过DMol3模块搜索1,2-萘醌-4-磺酸钠与腺嘌呤反应的过渡态,根据模拟结果确定反应的可行性。改变试剂加入顺序、缓冲溶液pH、试剂配比、反应时间、反应温度等反应条件以获得1,2-萘醌-4-磺酸钠作为显色剂与腺嘌呤进行显色反应的最适宜条件,结果表明,40℃~50℃时,在pH=13.0的缓冲溶液中,1,2-萘醌-4-磺酸钠能直接与腺嘌呤发生亲核取代反应,生成橙红色化合物,产物最大吸收波长为470 nm,摩尔吸光系数(ε_(470))为1.181×10~3L/mol/cm。腺嘌呤浓度范围在0.40~2.00×10~(-3)mol·L~(-1)范围内有良好的线性关系,回归方程为A=0.02783+0.1181c(×10~4mol·L~(-1)),相关系数为0.9992。回收率范围98.2%~101.4%。方法具有较好的显色效果。
Materials Studio software was used to establish the three-dimensional molecular model of 1,2-naphthoquinone-4-sulfonic acid sodium, adenine and their two substrates. The color reaction of adenine with 1,2-naphthoquinone-4-sulfonic acid sodium simulation. The transition state between 1,2-naphthoquinone-4-sulfonate and adenine was searched by DMol3 module, and the feasibility of the reaction was confirmed according to the simulation results. Changing the reaction conditions such as the order of addition of reagents, the pH of buffer, the ratio of reagents, the reaction time and the reaction temperature to obtain the most suitable conditions for the color reaction of 1,2-naphthoquinone-4-sulfonic acid as chromogenic agent with adenine The results showed that sodium 1,2-naphthoquinone-4-sulfonate could react directly with adenine in the buffer solution of pH = 13.0 at 40 ℃ ~ 50 ℃ to form the orange-red compound with the maximum product The absorption wavelength was 470 nm and the molar absorptivity (ε_ (470)) was 1.181 × 10 ~ 3L / mol / cm. The concentration of adenine ranged from 0.40 to 2.00 × 10 -3 mol·L -1 and the regression equation was A = 0.02783 + 0.1181c (× 10-4mol·L -1) 1)), the correlation coefficient is 0.9992. The recovery range of 98.2% ~ 101.4%. The method has good color rendering effect.