Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

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• 作者：Amanda P. Neves^a ; ^{amandanevess@gmail.com} ; Maria D. Vargas^a ; Claudio A. Té ; llez Soto^a ; Joanna M. Ramos^a ; Lorenzo do C. Visentin^b ; ¹ ; Carlos B. Pinheiro^c ; Antô ; nio S. Mangrich^d ; Edivaltrys I.P. de Rezende^d
• 关键词：Aminomethylnaphthoquinone ; Zinc(II) and copper(II) complexes ; DFT calculations ; Vibrational spectroscopy ; X-ray molecular structure
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：August, 2012
• 卷：94
• 期：Complete
• 页码：152-163
• 文件大小：1035 K

摘要

Zinc(II) and copper(II) complexes of a tridentate Mannich base L1 derived from 2-hydroxy-1,4-naphthoquinone, pyridinecarboxyaldehyde and 2-aminomethylpyridine, [ZnL1Cl₂]路H₂O 1 and [CuL1Cl₂]路2H₂O 2, have been synthesized and fully characterized. The structure of complex 1 has been elucidated by a single crystal X-ray diffraction study: the zinc atom is pentacoordinate and the coordination geometry is a distorted square base pyramid, with a geometric structural parameter 蟿 equal to 0.149. Vibrational spectroscopy and ab initio DFT calculations of both compounds have confirmed that the two complexes exhibit similar structures. Full assignment of the vibrational spectra was also supported by careful analysis of the distorted geometries generated by the normal modes