瑞香狼毒中多种典型化学物质缓蚀性能的理论研究

Theoretical Study on Corrosion Inhibition Properties of Various Typical Chemical Compounds in Stellera Chamaejasme

在6-311G基组水平上运用密度泛函理论,研究了瑞香狼毒中典型化学物质的缓蚀性能。实验数据说明瑞香狼毒中典型化学物质都符合有机缓蚀剂的一般特征并且具有良好的缓蚀性能。具体而言,化合物7和8综合的缓蚀性能最优,以亲电子物理吸附的方式与金属发生作用,最终起到缓蚀效果。本项目的研究为狼毒的开发应用提供新的思路,为狼毒及其他物质缓蚀机理研究提供一定的参考依据。

Using DFT at 6-311G basis set level,the corrosion inhibition properties of typical chemical substances in Stellera chamaejasme L were studied.Data showed that typical chemical substances in Stellera chamaejasme L all met the general characteristics of organic corrosion inhibitors and had good corrosion inhibition performance.What's more interesting was that the compounds 7 and 8 had the best comprehensive corrosion inhibition performance,and interact with metals in the form of electrophilic physical adsorption,and finally had a corrosion inhibition effect.A new ideas was provided for the development and application of Stellera chamaejasme L,and a certain reference was provided for the research on the corrosion inhibition mechanism of Stellera chamaejasme L and other objects.