Theoretical Insights into Material Properties of Schiff Bases and Related Azo Compounds

A brief overview of computational chemistry methods for the design of Schiff base derivatives with certain materials properties is presented. The problem of azo - hydrazo or imino enol - enaminone tautomerism, especially calculations on its influence on dying properties/dye stability of hydroxy azo dyes is described. Design strategies for nonlinear optic materials based on Schiff bases and their metal complexes, guided by semi-empirical INDO/1 and, partly, DFT calculations as well as computational results for Schiff base metal complexes as catalysts for a variety of organic and biomimetic reactions are discussed. Insights from theoretical methods into the aggregation/self-assembly behaviour of Schiff bases and their complexes are reviewed.