Abstract
AbstractIn the present study, a new model mainly based on the Sanderson's principle for estimating important reactivity descriptors, such as the local hardness and the local electrophilicity, is introduced. New approximations and corrections were taken into account, which led to a significantly different development, obtaining more realistic results than the previous ones used. The Fukui condensed‐to‐atom indices: f − and f + have been used in this model, but their role is clearly described in the development, reducing therefore, the ambiguity of previous developments where the indices could be arbitrarily used. It is important to underline that the proposed model is relatively simple, but leads to qualitatively correct results. It also makes it possible to interpret the hard‐soft acid base principle in local terms, as can be seen in the sample set of reactions (Diels‐Alder type) selected as an example in the present study, and which provides very coherent results with the expected experimental reactivity.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call