A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF₂⁺ and ZnCl₂

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• 作者：Ghailane ; R. ; Marakchi ; K. ; Komiha ; N. ; Kabbaj ; O.K. ; Chraibi ; M. ; Habbadi ; N. ; Dartiguenave ; M.
• 关键词：AM1 calculations ; Aminophenol ligands ; Frontier orbital ; Orbital analysis ; Conformational studies ; Boron complexes ; Zinc complexes
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2000
• 出版时间：October 23, 2000
• 年：2000
• 卷：531
• 期：1-3
• 页码：223-239
• 全文大小：588 K

文摘

The ground-state conformations of 2-dialkylaminomethylphenol and 2-dialkylaminomethyl-4-methylphenol bearing two different coordination sites were analyzed by means of the semi-empirical AM1 method. Complexation of these ligands was investigated theoretically as boron and zinc complexes. Prevision of the possible bonding between the aminophenol ligands and the BF₂⁺ fragment was made using the frontier orbital concept. This concept was successfully extended to the prediction of the bonding with ZnCl₂, showing theoretically that, in these cases, boron complexes can be safely used for modeling zinc complexes. The calculated ligand reactivity and the complex stability were in agreement with experimental results.