Abstract
Three new heteroleptic ruthenium(II) complexes containing hydrazine schiff base as ligands were synthesized and characterized by using elemental analysis, FT-IR, 1H, 13C NMR, and mass spectroscopic techniques. FT-IR study showed that the substituted phenylhydrazine ligands behave as a monoanionic bidentate O and N donors (L) coordinate to ruthenium via the deprotonated phenolic oxygen and the azomethine nitrogen. They possess excellent thermal stabilities, evident from the thermal decomposition temperatures. Absorption, emission and electrochemical measurements were carried out and the structures of the synthesized complex were optimized using density functional theory (DFT). The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies, Mulliken atomic charges and molecular electrostatic potential (MEP) of the molecules are determined using B3LYP method and standard 6-311++G (d, p) basis set.
Highlights
The design and synthesis of organic–inorganic hybrid complexes based on strong coordinate bonds and multiple weak non-covalent forces has become a rapidly expanding field of research in coordination chemistry and crystal engineering
Transitions to the lowest excited singlet electronic states of ruthenium complexes were computed by using the gradient corrected density functional theory (DFT) with the three-parameter hybrid functional Becke3 (B3) for the exchange part and the Lee-Yang-Parr (LYP) correlation function, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy level calculations and Geometry optimization have been carried out in the present investigation, using 6-311++G(d,p) Basis set with Gaussian 09W program package [29]
A strong band at 1243–1261 cm-1 in the free ligands can be assigned to phenolic C-O stretching. This band shifted to 1262– 1360 cm-1 in complexes, showing that the coordination through the phenolic oxygen via deprotonation [31]. This is supported by the disappearance of the νO-H band in all the complexes which observed in free ligands around 3415–3439 cm-1, whereas in ML1 a broad peak appeared in the same region due to the presence of p-hydroxy group in the ligand
Summary
The design and synthesis of organic–inorganic hybrid complexes based on strong coordinate bonds and multiple weak non-covalent forces has become a rapidly expanding field of research in coordination chemistry and crystal engineering These complexes possess fascinating structural features and show interesting properties as new functional materials, which can be used in the areas of luminescence, sensors, separation, adsorption, catalysis and biological chemistry [1, 2]. Polypyridyl ruthenium(II) complexes have been extensively studied attributable to their thermal stability, absorbing photochemical, photophysical and electrochemical properties, which can be adjusted by the insertion of various Lewis bases [3,4,5,6] These features have driven the development of many applications of ruthenium(II) complexes catalysis [7,8,9] artificial photosynthetic system [10, 11], and sensors [12]. The optical properties, thermal properties and electrochemical properties of metal complexes are investigated in this paper
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