Trans Influence and Substituent Effects on the HOMO-LUMO Energy Gap and Stokes Shift in Ru Mono-Diimine Derivatives.

ABSTRACT: The ground (S₀) and excited triplet (T₁) electronic states and corresponding optical spectra of a series of cationic complexes [RuH(CO)L(PPh₃)₂]⁺ (L=2,2´-bipyridyl) (Rubpy), 4,4´-dicarboxylic-2,2´-bipyridyl (Rudcbpy), bis-4,4'-(N-methylamide)-2,2´-bipyridyl (Rudamidebpy), bis-4,4'-(methyl)-2,2´-bipyridyl (RudMebpy), [Ru(CO)₂dcbpy(PPh₃)₂]²⁺ (Ru(2CO)dcbpy), and [Ru(H)₂dcbpy(PPh₃)₂] (Ru(2H)dcbpy) have been studied by combined Density Functional/Time-Dependent Density Functional (DFT/TDDFT) techniques using different combinations of DFT exchange-correlation functionals and basis sets. PBE0/LANL2DZ provided more accurate geometries to describe S₀ whereas

SUBMITTER: AlAbbad S 

PROVIDER: S-EPMC7449144 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature