title: 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.
abstract: 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)]·H(2)O 1 and [CuL1Cl(2)]·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 τ 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.
authors.affiliation: Instituto de Química, Universidade Federal Fluminense, Campus do Valonguinho, Centro, CEP 24020-150, Niterói, RJ, Brazil. amandanevess@gmail.com
authors.forename: Amanda P
authors.initials: AP
authors.lastname: Neves
authors.forename: Maria D
authors.initials: MD
authors.lastname: Vargas
authors.forename: Claudio A
authors.initials: CA
authors.lastname: Téllez Soto
authors.forename: Joanna M
authors.initials: JM
authors.lastname: Ramos
authors.forename: Lorenzo do C
authors.initials: Ldo C
authors.lastname: Visentin
authors.forename: Carlos B
authors.initials: CB
authors.lastname: Pinheiro
authors.forename: Antônio S
authors.initials: AS
authors.lastname: Mangrich
authors.forename: Edivaltrys I P
authors.initials: EI
authors.lastname: de Rezende
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004578:Electron Spin Resonance Spectroscopy; D004583:Electrons; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008352:Mannich Bases / Q000138:chemical synthesis* / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D009285:Naphthoquinones / Q000138:chemical synthesis* / Q000737:chemistry; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration; D015032:Zinc / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D008352:Mannich Bases; D009285:Naphthoquinones; D003300:Copper; D015032:Zinc; C005090:lawsone