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Abstract
The results of structure optimization and mol. dynamics simulation of host-guest 1:2 g-cyclodextrin-pinacyanol chloride dye inclusion complexes are obtained by applying a d. functional based tight-binding code. The results attempt to correlate UV/visible and CD spectral data with calcd. aggregate structures of the sandwich dimer, with the monomers twisted slightly against each other. The sense of twist is predetd. by the chirality of the complexing host. The UV/visible spectra are interpreted using the exciton model. Within this model, each excited state of the monomer generates two excitonic states in the dimer. The interaction between the two monomers results then in a Davydov splitting of the two dimer states. The opposite signs of the two dimer states can be attributed to the twist of the monomers when they interact.
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