Synthesis, spectroscopic characterization, crystal structure and theoretical investigation of two azo-palladium (II) com
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Synthesis, spectroscopic characterization, crystal structure and theoretical investigation of two azo‑palladium (II) complexes derived from substituted (1‑phenylazo)‑2‑naphtol Souheila Chetioui1,3 · Bachir Zouchoune1,2 · Hocine Merazig1 · Salah‑Eddine Bouaoud1,2 · DjamilAzeddine Rouag1 · Jean‑Pierre Djukic4 Received: 13 May 2020 / Accepted: 13 September 2020 © Springer Nature Switzerland AG 2020
Abstract The ortho-substituted (E)-1-((2-methoxyphenyl)diazenyl)naphthalen-2-ol and the meta-substituted (E)-1-((3-methoxyphenyl) diazenyl)naphthalen-2-ol were, respectively, used in the synthesis of two new complexes, bis[1-(2-methoxyphenylazo)2-naphthoxy]palladium(II) and bis[1-(3-methoxyphenylazo)-2-naphthoxy]palladium(II), noted (I) and (II), respectively. (I) and (II) were characterized by physicochemical and spectroscopic methods, and their molecular structures were determined by X-ray crystallography. Both complexes display a square-planar geometry, which is reproduced by full geometry optimizations at the DFT/B3LYP level. Calculations were also performed on the free ligands (in their precursor form), as well as their para-substituted isomer (E)-1-((4-methoxyphenyl)diazenyl)naphthalen-2-ol and its hypothetical complex bis[1(4-methoxyphenylazo)-2-naphthoxy]palladium(II) (compound (III). Calculations were also performed on the free p-phenylazo-2-naphthol ligand (p-MoxyPhNap), in order to understand their bonding and to analyze their electronic structure. TD-DFT calculations were also performed on the three complexes to simulate their absorption spectra from and compare to the experimental UV–Vis data of (I) and (II). The main peaks in the spectrum of (I) are assigned to mixed LMCT/LLCT and π–π * (ILCT) transition, while the unique major peak afforded by (II) is assigned to MLCT and LLCT transitions.
Introduction
This paper is dedicated to Dr. Jean-René Hamon at the occasion of his 65th birthday. Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11243-020-00425-5) contains supplementary material, which is available to authorized users. * Bachir Zouchoune [email protected] 1
Unité de Recherche de Chimie de L’Environnement Et Moléculaire Structurale, Université Constantine Mentouri, 25000 Constantine, Algeria
2
Laboratoire de Chimie appliquée Et Technologie Des Matériaux, Université Larbi Ben M’Hidi - Oum El Bouaghi, 04000 Oum El Bouaghi, Algeria
3
Université Mohamed Boudiaf-M’Sila, M’Sila, Algérie
4
Laboratoire de Chimie Et Systémique Organométallique(LCSOM), Institut de Chimie, Université de Strasbourg, UMR 7177, 67070 Strasbourg Cedex, France
Transition metal complexes of azo compounds have received increasing interest in both basic and applied research, owing to their peculiar electronic and structural characteristics and their relationships with their use in different crucial fields [1–4], privileged by their low cost. The transition metal-azo dye complexes are related to the possibility to obtain new compounds with various biological activitie
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