Organometallic complexes for nonlinear optics. 52. Syntheses, structural, spectroscopic, quadratic nonlinear optical, and theoretical studies of Ru(C _2C_6H_4R-4)(κ~2-dppf) (η~5-C_5H_5) (R = H, NO_2)

摘要

The synthesis of Ru(CCC_6H_4-4-NO_2) (κ~2-dppf)(η~5-C_5H_5) (1) is reported, together with spectroscopic, X-ray structural, linear optical and quadratic nonlinear optical (NLO) studies of 1 and Ru(CCPh)(κ~2- dppf)(η~5-C_5H_5) (2), the last-mentioned using the hyper-Rayleigh scattering technique at 1064 nm. Quadratic nonlinearities for these dppf-containing complexes are comparable to those of their dppe-containing analogues and significantly greater than carbonyl-containing analogues. The linear optical and quadratic NLO properties of 1, 2 and their dppe-containing analogues have been rationalized by time-dependent density functional theory calculations.