Ruthenium compounds have shown very good second order and third order behaviour. Very high non-linear optical (NLO) response is due to the extensive coordination and organometallic chemistry of ruthenium. Electron-rich d6 ruthenium (II) centres are especially well-suited for incorporation into NLO chromophores because their highly polarizable d orbitals can cause effective -electron-donating properties when coordinated to ligands with low-lying * orbitals. This work provides an understanding of the NLO properties of ruthenium complexes. All systems display large second-order NLO response....

The work described here is concerned with one of the most demanding and simultaneously rewarding challenges for computational chemistry: the modeling of inorganic-organic hybrid compounds and predictive properties. A second area of interest is the development of opto-electronic materials, in particular for nonlinear optical technology. Complicated quantum effects play an important role in both these areas, and the author employs cutting-edge computational techniques in carefully designed studies to account for them. In this book, the quantum chemical approach has been carried out to...