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

Journal of the Brazilian Chemical Society

Daniel, Juliana F. S.¹  Lima, Francisco C. A.¹  Universidade Federal de São Carlos, São Carlos, Brazil¹  Lima-Neto, Benedito S.¹  Universidade de São Paulo, São Carlos, Brazil¹  Santos, Evania D. A.¹  Camilo, Mariana R.¹  Carlos, Rose M.¹  Inglez, Simone D.¹ 

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

DOI  :  10.1590/S0103-50532010000100023

学科分类：化学（综合）

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】

Unknown