Iron, ruthenium and osmium alkynyl complexes : syntheses, linear optical and computational studies

Abstract

Metal alkynyl complexes are of interest for a variety of possible applications, one being their use as advanced nonlinear optical (NLO) materials. This Thesis describes the synthesis and characterization, along with computational studies, of group 8 metal alkynyl complexes, which may exhibit interesting NLO properties. Chapter 1 discusses the theoretical background of NLO properties. This is followed by a brief review of the research that has been conducted in the field of organometallic NLO materials. Chapter 2 focuses on the syntheses of group 8 metal acetylide complexes possessing dipolar and octupolar configurations. Syntheses of both linear and branched substitution on the aryl core of either homo- or heterometallic complexes are described here, as well as crystal structures. The physical properties of these complexes are examined using a range of measurements, including cyclic voltammetry, IR and UV-vis spectroscopy. Chapter 3 covers the computational studies of the synthesized and unsynthesized complexes in Chapter 2 using the time-dependent density functional theory (TD-DFT) method. The computed linear and nonlinear optical data allow for a better understanding of the molecular electronic structure responsible for the experimental data. Show more