The Linear Response Function. - Vrije Universiteit Brussel

4. Conclusions• Conceptual DFT offers a broad spectrum of reactivitydescriptors. Selected third order derivatives may containimportant chemical information.• The “missing” second order derivative, the “linear responsefunction”, comes within reach and is a tool to see how ∆vperturbations are propagated through a molecule its chemicalrelevance becomes apparent.• The computational results reveal that important chemicalinformation can be retrieved from the linear responsefunction: from inductive and mesomeric effects to thearomatic character of organic and inorganic rings.Pag.6-1-2012 37