Abstract
A series of systematically-varied donor-acceptor octahedral ruthenium σ-acetylide complexes of general formula trans-[Ru(CCC 6H 4R-4)Cl(dppm) 2] (R = H, NO 2, C 6H 4NO 2-4 CHCHC 6H 4NO 2-4,( E)) has been synthesized. An X-ray structural study of trans- [Ru(CCC 6H 4C 6H 4NO 2-4,4')Cl(dppm) 2] reveals non-planarity of the biphenylene moiety in the solid state. Semi-empirical calculations employing zindo were performed on the acetylide complexes and the dichloro species cis- and trans-[RuCl 2(dppm) 2] to evaluate molecular quadratic optical non-linearities, β; the results are consistent with (a) a significant increase in β upon incorporation of a strong acceptor substituent, (b) a substantial increase in β on chain lengthening, and (c) a 50% decrease in non-linearity upon rotation of phenylene-phenylene dihedral angle from coplanarity to orthogonality for the structurally-characterized complex.
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