Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Rajesh R
Department of Chemistry, Government Arts College, Udhagamandalam, Tamil Nadu, IndiaPublications
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Research Article
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 th.. Read More»
DOI: 10.4172/0975-413X.16.3.349-354
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