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

[ Vol. 13 , Issue. 2 ]


Iran Sheikhshoaie and Walter M. F. Fabian   Pages 149 - 171 ( 23 )


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.


Schiff Bases, Azo Compounds, computational chemistry, tautomerism, biomimetic reactions


Institut fur Chemie, Karl- Franzens Universitat Graz, Heinrichstr. 28, A-8010 Graz, Austria.

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