At the conference today, my colleague Seth Olsen gave a talk Stucture-Property Relationships for Conjugated Organic Dyes.
The goal is to provide a rigorous quantum chemical justification for empirical relationships such as that shown in the curve above, which shows how the absorption wavelength of a conjugated dyes varies with different substitutions at the point R in the molecule.
Much of the talk is based on his recent paper in Journal Chemical Theory and Computation.
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