Synthesis, molecular structure and spectral analysis: DFT-TDDFT computational study of ruthenium complex of tetradentate N,N '-bis(benzimidazole-2yl-ethyl)-ethylenediamine
Por:
Guadalupe H.J., Narayanan J., Pandiyan T.
Publicada:
15 mar 2011
Resumen:
Ruthenium complex of N,N'-bis(benzimidazol-2-yl-ethyl)ethylenediamine (L-1) was prepared and characterized by analytical methods. Structural and spectral properties of N,N'-bis(benzimidazol-2-yl-ethyl)ethylenediamine (L-1), its dianionic structure (L-2), and their complexes such as [(RuLCl)-Cl-1(PPh3)](+) and [(RuLCl)-Cl-2(PPh3)](+) were studied by DFT. In the structures, the ruthenium ion is positioned in an equatorial plane formed by amine, benzimidazole nitrogens in a distorted octahedral geometry, and chloride and triphenylphospine are axially coordinated. Furthermore, the molecular orbital of [Ru(L)Cl(PPh3)]Cl (L = L-1 or L-2) proves that the HOMOs are localized over the benzimidazole and amine moieties, favoring a strong bond with the metal. DFT-TDDFT was used to analyze the molecular orbitals contribution to MLCT bands that were observed in the visible region: interestingly, the calculated spectrum of [(RuLCl)-Cl-1(PPh3)](+) qualitatively agrees only with high energy bands (465
Filiaciones:
Guadalupe H.J.:
Univ Nacl Autonoma Mexico, Ctr Tecnol, Fac Estudios Super FES Aragon, Mexico City, DF, Mexico
Narayanan J.:
División de Ingenería en Informatica, Universidad Politecnica del Valle de México, Av. Mexiquense, Tultitlan, Estado de México, CP 54910, Mexico
Pandiyan T.:
Natl Autonomous Univ Mexico UNAM, Fac Quim, Mexico City 04510, DF, Mexico
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