文章基本信息

标题：New comparative theoretical calculations of some N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl] phenylamines tripodal ligands,
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作者：Bouabdallah I. ; Touzani R. ; Zidane I. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2013
卷号：4
期号：5
页码：671-674
出版社：University of Mohammed Premier Oujda
摘要：New comparative theoretical calculations on four synthesized tripodal ligands type organic compounds: N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]phenylamines (1-4) have been carried out with the AM1 level of theory using the GAUSSIAN03 suite of programs. This study was performed in order to elucidate the effect of the moieties nature linked to the aminic nitrogen on the thermodynamic properties of molecules. For all three variables (standard enthalpy, heat capacity, entropy) the investigated substituents are classified in the following order: (pz)2N (4) > CH3(2) > OH (3) > H (1). The bis-tripod ligand (4) which is characterized by two chelation centers, has the greatest values
关键词：Tripod; theoretical calculations; pyrazole.