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

作者：Neves Amanda P^*; Vargas Maria D; Tellez Soto Claudio A; Ramos Joanna M; Visentin Lorenzo do C; Pinheiro Carlos B; Mangrich Antonio S; de Rezende Edivaltrys I P

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2012, 94: 152-163.

DOI：10.1016/j.saa.2012.03.048

• Aminomethylnaphthoquinone
• Zinc(II) and copper(II) complexes
• DFT calculations
• Vibrational spectroscopy
• X-ray molecular structure

Zinc(II) and copper(II) complexes of a tridentate Mannich base L1 derived from 2-hydroxy-1,4-naphthoquinone, pyridinecarboxyaldehyde and 2-aminomethylpyridine, [ZnL1Cl(2)]center dot H2O 1 and [CuL1Cl(2)]center dot 2H(2)O 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 tau equal to 0.149. Vibrational spectroscopy and ab initio DFT calculations of both compounds have confirmed that the two complexes exhibit similar structures.

• 出版日期2012-8