Krishnamoorthy Bellie Sundaram (2024) 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. 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, 16 (3). pp. 349-354. ISSN 0975-413X

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: Ruthenium; Porphyrin; Spectroscopy; DFT; Reactivity descriptors; Molecular orbital
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Dr. B Sivakumar
Date Deposited: 18 Jun 2026 12:05
Last Modified: 18 Jun 2026 12:05
URI: https://ir.psgcas.ac.in/id/eprint/2933

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