Modeling of Structural and Spectroscopic Properties of Transition Metal Compounds

  • Peter Comba


Chemistry is the art of isolating known and preparing new materials and compounds, of their purification, their elemental analysis, and of analyzing and interpreting their properties. The ability to thoroughly interpret and understand properties of materials such as stabilities, reactivities, solubilities and colors, the knowledge of why exactly compounds behave as they do, would enable scientists to create at their own will new materials with desirable properties. This clearly is not possible. The missing link is an unambiguous interpretation of macroscopic properties on a molecular and submolecular level. The way to bridge this gap is to invent and refine laws that are based on patterns in empirically observed properties within a group of compounds, and thus enable us to relate species within this group, whether known or unknown, to one another. Such a model and the emerging instrument, the theory, may be more or less efficient, rigorous or accurate, but the model never is right or wrong. And a molecular model is always limited in its applicability by and to the set of observations from whose regularities it was derived. Using a molecular model has nothing to do with the truth. Molecular modeling is just an instrument to explain observations and predict new ones. It is not important that a particular model is sophisticated and rigorous in terms of modern theories, it rather is the question of whether and how accurate the observable properties may be reproduced in the well defined limits of application that determines the quality of a model.


Redox Potential Force Field Dalton Trans Potential Energy Function Ligand Field 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media New York 1996

Authors and Affiliations

  • Peter Comba
    • 1
  1. 1.Anorganisch-Chemisches InstitutUniversität HeidelbergHeidelbergGermany

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