Organometallic complexes for nonlinear optics. 52. Syntheses, structural, spectroscopic, quadratic nonlinear optical, and theoretical studies of Ru(C 2C6H4R-4)(κ2-dppf) (η5-C5H5) (R = H, NO2)

Abstract

The synthesis of Ru(CCC6H4-4-NO2) (κ2-dppf)(η5-C5H5) (1) is reported, together with spectroscopic, X-ray structural, linear optical and quadratic nonlinear optical (NLO) studies of 1 and Ru(CCPh)(κ2- dppf)(η5-C5H5) (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. © 2013 Elsevier B.V. All rights reserved.