What is it about?
Many simple rules for abound for predicting optical rotatory dispersion. We show that these are necessarily inconsistent by cherrypicking the systems to which they apply.
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Why is it important?
There is no free lunch or quick and dirty heuristic that can substitute for a detailed analysis. If ORD is important, a sufficiently accurate density functional approximation or wavefunction method has to be used in the prediction.
Perspectives
This study was a prime example of the usefulness of DFT beyond merely academic settings. ORD is a phenomenon that is inherently tied to the electronic wavefunction and density. This study was also a rare negative result with actionable implications. We constructively invalidated by computational example the possibility of simple ORD rules.
Dr Berend C Rinderspacher
US ARL
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This page is a summary of: Structure−Property Relationships of Prototypical Chiral Compounds: Case Studies,, The Journal of Physical Chemistry A, December 2003, American Chemical Society (ACS),
DOI: 10.1021/jp036256j.
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