首页 | 本学科首页   官方微博 | 高级检索  
     检索      


QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index
Authors:SG Zhang  W Lei  MZ Xia  FY Wang
Institution:

Industrial Chemistry Institute, Nanjing University of Science & Technology, Xiaolingwei 200, Nanjing 210094, China

Abstract:In this paper, QSAR study on N-containing corrosion inhibitors has been made using quantum chemical approach assisted by a novel topological index (View the MathML source). Two models were obtained and their efficiency was examined using statistics. The results indicate that inhibition efficiencies relate to some parameters of corrosion inhibitors, such as Ehomo, polarizability, Dipole, frontier orbital charge density, the interaction mode between inhibitors and metal surface (feedback donor–acceptor coordination bonds), View the MathML source (steric hindrance of molecules). Predicted values are consistent with the experimental ones on the whole. The residuals range within the experimental error. So the models can be used to predict inhibition efficiencies of the same type molecules.
Keywords:N-containing corrosion inhibitors  QSAR  Quantum chemical approach  Topological index  Inhibition efficiency
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号