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Simulation of chirally-induced excitonic optical effects in biscyanine dye with shiff base (optical and molecular structure simulations)

  • C. Andraud (a1), K.J. Plucinski (a2) and I.V. Kityk (a3)

Abstract

For the first time simulations of chirally-induced excitons have been carried out, using molecular dynamic simulations and self-consistent quantum chemical calculations within the RHF [Restricted Hartree-Fock ] and DFT [Density Functional Theory] approaches. We found that the DFT approach gave substantially better agreement than the RHF. Comparison of theoretical and experimental results for biscyanine dye with a Shiff base showed a sufficiently good level of agreement.

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Simulation of chirally-induced excitonic optical effects in biscyanine dye with shiff base (optical and molecular structure simulations)

  • C. Andraud (a1), K.J. Plucinski (a2) and I.V. Kityk (a3)

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