Tuning of photochemical and photophysical properties of [RuII(2,2'-bipyridine)2Lx] complexes using nonchromophoric ligand variations

Journal of the Brazilian Chemical Society

Simone D. Inglez²  Francisco C. A. Lima²  Mariana R. Camilo¹  Juliana F. S. Daniel¹  Evania D. A. Santos²  Benedito S. Lima-neto²  Rose M. Carlos¹ 

[1] ,Universidade de São Paulo Instituto de Química de São Carlos São Carlos SP ,Brazil

关键词: DFT;    TDDFT;    photophysical;    photochemistry;    ruthenium;    2;    2'-bipyridine;   

DOI  :  10.1590/S0103-50532010000100023

来源: SciELO

【 摘 要 】

MO calculations were carried out on a cis-[Ru(bpy)2Lx](PF6) 2 complex, where bpy is 2,2'-bipyridine and L is 3-aminopyridine (complex 1 with x = 2), with the Gaussian 03 package using the DFT method. The electronic structure and molecular properties of 1 were characterized in vacuum and in acetonitrile solution, and the results were compared to those obtained from the complex with L = 5,6-bis(3-amidopyridine)-7-oxanorbornene (complex 2 with x = 1). The electronic spectra of 1 and 2 were investigated by TD-DFT. Experimental data from cyclic voltammetry, UV-visible spectroscopy, photochemical and photophysical experiments were compared to the theoretical data to discover the influence of L on the electronic transitions and to interpret the differences between the photochemical behaviors of these complexes.

【 授权许可】

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