Dipole moments, vibrational and electronic polarizabilities and first hyperpolarizabilities of a set of nine ruthenium (II) complexes, cis-RuL$_{2}$L'$_{2}$ where L = 2,2'-bipyridine and L' = SCN$^{-}$ (1), SeCN$^{-}$ (2) or TeCN$^{-}$ (3); L = (4,4'-dicarboxyH$_{2}$)-2,2'-bipyridine and L' = SCN$^{-}$ (4), SeCN$^{-}$ (5) or TeCN$^{-}$ (6); L = [(4,4'-dicarboxy)-2,2'-bipyridine]$^{-4}$ and L' = SCN$^{-}$ (7), SeCN$^{-}$ (8) or TeCN$^{-}$ (9) have been evaluated at the non-empirical PBE1PBE/LanL2DZ level. Complete optimizations of their geometrical structures have been made followed by frequency calculations. The order of magnitude and the qualitative variation of μ, Δα$^{e}$ Δα$^{v}$, Δα$^{tot}$, β$_{vec}^{e}$, β$_{vec}^{v}$ and β$_{vec}^{tot}$ in function of the ligands L and L' have also been made. The complexation effects on the vector first hyperpolarizabilities have been studied. The obtained results show that both contributions to β$_{vec}$ are substantially affected by this complexation. The highest effect of complexation is recorded in the case of the complex 8. It has been found that the complexation factor Γ$^{e}$ is less than 0.13 and for all the considered complexes is less than Γ$^{v}$. The individual normal modes contributions to the vibrational first hyperpolarizability show that only a bit of fundamental normal modes, with frequencies are smaller than 50 cm$^{-1}$, contribute to more than 10% to &\beta;}$^{v}_{vec}$.
['Maammar Rekhis', 'Amar Saal', 'Carlo Adamo', 'Ourida Ouamerali']
Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis - Ru (II) - bipyridine complexes: A non-empirical investigation