摘要
寻找生物毒性低而又缓蚀效果强的舰船钢筋绿色有机缓蚀剂依然是一个还未解决的难题。通过密度泛函方法结合信息理论对苯磺酸(BHS)及其22种取代衍生物建模优化,通过计算4种常用的原子信息指数如申农熵、费歇尔熵、二级费歇尔熵、Parr熵值,得到了22种衍生物中S原子信息熵和缓蚀率(EI,%)以及生物半致死量(LD50)之间相关性方程,从两条线性方程的交点筛选出生物毒性低而又缓蚀效果强的绿色有机缓蚀剂3-胺基苯磺酸。同时还通过模拟交点处3-胺基苯磺酸分子的红外光谱(IR)、拉曼光谱(Raman)、紫外-可见光谱(UV-Vis)、核磁谱图(1H-NMR,13C-NMR)对筛选出的最佳取代3-胺基苯磺酸进行了光谱学指认。结果显示,苯磺酸及其22种衍生物的S原子的申农熵(Ss)、费歇尔熵(IF)、Parr熵(Gs)对其生物毒性和缓蚀效果变化不敏感,而S原子的二级费歇尔熵(IF)变化则较为明显,其中S原子的二级费歇尔熵与其LD50值和EI值的线性关系最好(R2=0.98)。这对绿色缓蚀剂筛选苯磺酸衍生物的光谱以及构效关系提供了基础数据。也为武警海警学院依靠先进的虚拟仿真实验教学平台提供了丰富灵活的教学素材。
It is still an unsolved problem to find green organic corrosion inhibitors with low biological toxicity and strong corrosion inhibition effect. Based on the density functional method and information theory,the model of benzenesulfonic acid(BHS) and its 22 substituted derivatives was optimized. By calculating four kinds of commonly used atomic information indexes,including Shennong entropy,Fisher entropy,second-order Fisher entropy and Parr entropy,the correlation equations of S atom information entropy,inhibition rate(EI) and biological half lethal dose(LD50) in 22 kinds of derivatives were obtained.The green organic corrosion inhibitor with low biological toxicity and strong corrosion inhibition effect was screened out. At the same time,IR,Raman,UV-Vis,1 H-NMR and 13 C-NMR were used to identify the best substituted 3-aminobenzenesulfonic acid. The results showed that the S atoms of benzenesulfonic acid and its 22 derivatives were not sensitive to the changes of its biological toxicity and corrosion inhibition effect, but the S atoms were more sensitive to the changes of their second-order Fischer entropy, and the S atoms had the best linear relationship with their LD50 and EI values(R2=0.98). This provides basic data for the screening of benzenesulfonic acid derivatives by green inhibitors.It also provides rich and flexible teaching materials for the armed police college to rely on the advanced virtual simulation experiment teaching platform.
作者
张利娟
ZHANG Li-juan(China Coast Guard Academy,Zhejiang Ningbo 313000,China)
出处
《当代化工》
CAS
2020年第2期380-383,共4页
Contemporary Chemical Industry
基金
浙江省自然科学基金项目(LY15E080025)。
作者简介
张利娟(1967-),女,湖南省岳阳市人,武警海警学院教授,硕士,研究方向:现从事金属材料防护科研工作。电话:0574-86165825,E-mail:66516522@163.com。
