Abstract
In this contribution, two mononuclear molybdenum complexes with H2L tridentate (ONO) Schiff base ligand are characterized using computational techniques. Density functional theory (DFT) and its time extension (TD-DFT) calculations are performed to study the electronic structure in ground and excited state and to interpret the electronic absorption spectra in gas and aqueous phases. TDDFT calculations affirm that the LMCT charge transfer dominates for both complexes and a hypochromic effect on absorption properties is observed according to solvent substitution. All theoretical results compare nicely with available experimental data.
Highlights
Transition metal complexes have attracted considerable attention in the development of coordination chemistry; due to their high stability and their important properties in different oxidation state.[1,2,3] These inorganic compounds exhibit a broad range of antiviral,[4] antibacterial,[5,6,7,8] antifungal agents,[9] anti-inflammatory activities,[10] transporting layer in organic light-emitting diodes[11] and hold promise to be used in various chemical and physical fields
The electronic absorption spectra were simulated by using time-dependent density functional theory (TD-Density functional theory (DFT))[34] in gas and aqueous phase combined with polarized continuum model (PCM)[35]
X rays diffraction (XRD) data of the molybdenum complexes revealed that the studied systems have a distorted octahedral geometry with ONO deprotonated ligand via two phenolic oxygen and iminic nitrogen atoms
Summary
Transition metal complexes have attracted considerable attention in the development of coordination chemistry; due to their high stability and their important properties in different oxidation state.[1,2,3] These inorganic compounds exhibit a broad range of antiviral,[4] antibacterial,[5,6,7,8] antifungal agents,[9] anti-inflammatory activities,[10] transporting layer in organic light-emitting diodes[11] and hold promise to be used in various chemical and physical fields. Molybdenum complexes with general formula [MoO2 (H2L)] 15–17 are used for their excellent properties as a stimulator in the enzymatic reactions.[18,19] According to two studies (Rayati et al and Jain et al.),[20,21] molybdenum complexes with O and N donor ligands are seen as very strong and potential catalysts for both homogeneous and heterogeneous reactions. They are used in some industrial processes such as epoxidation of olefins and ammoxidation of propene.[22]. The current contribution represents a theoretical study of structural, electronic and spectroscopic properties of these two complexes by using quantum calculations based on DFT and TDDFT approaches
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