Rational Design

One of the amazing things in chemistry is that people can actually predict the properties of molecules just by pushing around electron pairs on paper. In our newest article "Color Fine Tuning of Optical Materials Through Rational Design" that appeared in ChemPhysChem, we put this idea to the test. A set of oligothiophene derivatives are created by connecting different cap and linker groups, which are chosen according to chemical reasoning. These molecules are subsequently synthesized and characterized spectroscopically. And to check, we also perform TDDFT/M06-2X computations. The outcome: It all fits together. Chemical reasoning provides the correct qualitative trends. Computation predicts the outcome quantitatively.