数量结构-活动关系
分子描述符
轨道能级差
吸附
分子动力学
计算化学
生物系统
蒙特卡罗方法
曲面(拓扑)
腐蚀
材料科学
功能(生物学)
化学
化学物理
统计物理学
分子
数学
物理化学
有机化学
物理
立体化学
生物
统计
进化生物学
几何学
作者
K.F. Khaled,N.S. Abdelshafi
出处
期刊:International Journal of Electrochemical Science
[ESG]
日期:2011-09-01
卷期号:6 (9): 4077-4094
被引量:50
标识
DOI:10.1016/s1452-3981(23)18312-x
摘要
QSAR studies on the inhibition corrosion efficiencies of twenty three organic compounds on steel surface in hydrochloric acid solutions using several physicochemical descriptors and investigation of the adsorption of these compounds on the steel surface by Monte Carlo simulation method were studied. Topological indices as well as several structural descriptors are used in the development of quantitative structure-activity relationships (QSARs) using genetic function approximation statistical analysis method. From our studies it is clear that quantum descriptors are a better choice when predictivity is the main issue. Among the descriptors with major contribution we should point out that lowest unoccupied molecular orbital energy (ELUMO) and molecular volume are important predictive descriptors. Computational studies have been used to find the most stable adsorption sites for tributlyamine inhibitor on steel surface.
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