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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...

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....