Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition [(bpy)2Ru(H3Imbzim)](ClO4)2·2H2O | Zendy

Mohsin Y. Lone | Zendy; Prakash C. Jha | Zendy

Open Access

Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition [(bpy)₂Ru(H₃Imbzim)](ClO₄)₂·2H₂O

Author(s) -

Mohsin Y. Lone,

Prakash C. Jha

Publication year - 2014

Publication title -

journal of quantum chemistry

Language(s) - English

Resource type - Journals

eISSN - 2356-7597

pISSN - 2314-6982

DOI - 10.1155/2014/149380

Subject(s) - ruthenium , density functional theory , ligand (biochemistry) , chemistry , imidazole , absorption spectroscopy , crystallography , spectral line , metal , computational chemistry , stereochemistry , physics , organic chemistry , biochemistry , receptor , quantum mechanics , astronomy , catalysis

On the basis of density functional theoretical approach, we have assessed the ground state geometries and absorption spectra of recently synthesized monometallic ruthenium (II) complex of composition [(bpy)2Ru(H3Imbzim)](ClO4)2·2H2O where bpy = 2,2′-bypyridine and H3Imbzim = 4,5-bis(benzimidazol-2-yl)imidazole. The all different kinds of charge transfers such as ligand-ligand, and metal-ligand have been quantified, compared, and contrasted with the experimental results. In addition, the effect of solvent on excitation energies has been evaluated. In spite of some digital discrepancies in calculated and observed geometries, as well as in absorption spectra, the density functional theory (DFT) seems to explain the main features of this complex

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