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

Published online by Cambridge University Press:  15 March 2011

C. Andraud ,
K.J. Plucinski  and
I.V. Kityk
C. Andraud
Affiliation:
Ecole Normale Superieure de Lyon, Lyon, FRANCE
K.J. Plucinski
Affiliation:
Military University of Technology, Warsaw, POLAND
I.V. Kityk
Affiliation:
Institute of Physics, WSP Czestochowa, POLAND
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 708: Symposium BB – Organic Optoelectronic Materials, Processing and Devices , 2001 , BB3.11
Copyright
Copyright © Materials Research Society 2002

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References

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