Abstract
The synthesis of Ru(C=CC6H4-4-NO2)(kappa(2)-dPPf)(eta(5)-C5H5) (1) is reported, together with spectroscopic, X-ray structural, linear optical and quadratic nonlinear optical (NLO) studies of 1 and Ru(C CPh) (kappa(2)-dppf)(eta(5)-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 I, 2 and their dppe-containing analogues have been rationalized by time-dependent density functional theory calculations. (C) 2013 Elsevier B.V. All rights reserved.