期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2016
卷号：7
期号：1
页码：210-221
出版社：University of Mohammed Premier Oujda
摘要：In this study we worked on a series of the in-situ prepared complexes with ligand and copper metal salts regarding the catecholase reaction activities. The objective is to find a correlation between the structure and the catalytic properties. These were determined by combining DFT and QSAR results. This study was conducted using the principal component analysis (PCA) method, the multiple linear regression method (MLR), the non- linear regression (RNLM) and the artificial neural network (ANN). We accordingly propose a quantitative model, and we interpret the activity of the compounds relying on the multivariate statistical analysis. This study shows that the prediction results were in excellent agreement with the experimental value
关键词：catecholase; oxidation; nitrogen ligands; metal salts; 3D;QSAR model; DFT study.
