摘要
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。
The three-dimensional structures of 1,2-naphthoquinone-4-sulfonic acid sodium salt and adenine and the complex of them had been got 1,2 and chromogenic reaction had been simulated by using Materials Studio Modeling 4.4 software. The reaction transition state of naphthoquinone-4-sulfonic acid sodium and adenine had been searched by DMol3 module. According to the results of simulation, chromogenic reaction of adenine and 1,2-naphthoquinone-4-sodium sulfonate are proved to be feasible. Change the reaction conditions such as reagent sequence, buffer solution, ratio of reagents, reaction time, reaction temperature and so on, the most suitable conditions had been obtained. The results show that in the buffer solution pH = 13.0, 1,2-naphthoquinone-4-sulfonic acid sodium salt can directly with adenine nucleophilic reaction generated orange red compounds at 40 ℃-50℃. The maximal absorption wavelength （Lmax） of the product was 470 nm, the molar absorption coefficient （e470） was 1.181-103 L/（mol.cm）. Lambert-Beer＇s Law was obeyed in the range of 0.40-2.00×10^-3mol·L^-1. The linear regression equation was A=0.02783＋0.1181 c（×10^4mol·L^-1）, with a correlation coefficient of 0.9992. The recoveries were obtained from 98.2 % to 101.4 %. The proposed method was successfully applied to determine adenine in pharmaceutical samples with satisfactory results.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第10期1221-1224,共4页
Computers and Applied Chemistry
基金
河南省基础与前沿技术研究项目(132300410454)
新乡市重点科技攻关项目(ZG13016)
关键词
1
2-萘醌-4-磺酸钠
氨基嘌呤
显色作用
1,2-naphthoquinone-4-sulfonic acid sodium salt
adenine
color reaction
