Abstract

Geometric, Electronic Structural Aspects, Stability and Spectroscopic Properties of Ruthenium-octaethylporphyrin complexes of the type Ru[OEP]L₂ where L = NPh₂, NH₃, PH₃, AsH₃- A DFT Study

Author(s): Dileep D, Rajesh R, Sivasankar BN and Krishnamoorthy Bellie Sundaram*

Ruthenium is an important element with more than one oxidation states which leads to the diverse structural features and wide range of applications of ruthenium complexes. Here we have studied the geometrical, electronic structure, spectral properties and reactivities of important ruthenium octaethylporphyrin complexes with different ligands like N(Ph)₂ (1), NH₃ (2), PH₃ (3) and AsH₃ (4), F (5), Cl (6), Br (7), I (8). Density Functional Theory (DFT) calculations at BP86/Def2-TZVP level show that the computed molecular geometries are more stable and their metrical parameters are close to the experimentally available similar complexes. The octahedral geometry around ruthenium with axially disposed ligands in these ruthenium porphyrin complexes 1-4 have been confirmed by theoretical DFT (BP86/Def2-TZVP) investigations. Further the spectroscopic and thermochemical properties of these complexes are also in accordance with expected trend. Interestingly the complexes 5 and 6 are not viable from the FMO analysis. Thus this quantum chemical study can lead to design and find out the better ruthenium-porphyrin complexes with different ligands.

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