Open Access Open Access  Restricted Access Subscription Access

Quantum Chemical Study of Mixed-ligand Monometallic Ruthenium(ii) Complex of Composition [(bpy)2Ru(H3Imbzim)](CLO4)2·2H2O


Affiliations
1 School of Chemical Sciences, Central University of Gujarat, Sector 30, Gandhinagar, Gujarat 382030, India
 

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)2.2H2Owherebpy=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.
User
Notifications
Font Size

Abstract Views: 86

PDF Views: 1




  • Quantum Chemical Study of Mixed-ligand Monometallic Ruthenium(ii) Complex of Composition [(bpy)2Ru(H3Imbzim)](CLO4)2·2H2O

Abstract Views: 86  |  PDF Views: 1

Authors

Mohsin Yousuf Lone
School of Chemical Sciences, Central University of Gujarat, Sector 30, Gandhinagar, Gujarat 382030, India
Prakash Chandra Jha
School of Chemical Sciences, Central University of Gujarat, Sector 30, Gandhinagar, Gujarat 382030, India

Abstract


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)2.2H2Owherebpy=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.