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Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer

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Theoretical Chemistry in Belgium

Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 6))

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Abstract

We present a preliminary simulation toward the control of theCope rearrangement of themost stable isomer of methyl-cyclopentadienylcarboxylate dimer. An experimental investigation of the dimerization of methyl-cyclopentadienylcarboxylate has been carried out. It shows that the most stable isomer of the dimer, the Thiele’s ester, is the major product of the dimerization. The simulation takes it as the initial state for the further control of the Cope reaction. The aim of the simulation is to examine the possibility of laser control to form the target product, not detected during the dimerization. The relevant stationary states have been characterized at the DFT B3LYP level, particularly the Cope transition state in which the dimer is connected only by a single bond r1. A minimum energy potential surface has been computed in a two-dimensional subspace of two bounds r2 and r3 which achieve the dimerization and have a very high weight in the reaction path from the Cope TS to the two adducts. Quantum wave packet optimal control simulation has been studied in a one-dimensionalmodel using an active coordinate r_= r3 - r2 which nearly corresponds to the reaction path. The stability of the optimal field against dissipation is examined by a non-Markovian master equation approach, which is perturbative in the system-bath coupling but without limitation on the strength of the field.

Published as part of the special collection of articles celebrating theoretical and computational chemistry in Belgium.

Electronic supplementary materialThe online version of this article (doi:10.1007/s00214-012-1236-5) contains supplementary material, which is available to authorized users.

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Author information

Authors and Affiliations

  1. Centre d’Ingéniérie des Protéines, Université de Liége, Sart Tilman, B6, 4000, Liége, Belgium

    G. Dive

  2. Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1348, Louvain-la-Neuve, Belgium

    R. Robiette

  3. Laboratoire de Chimie Physique, UMR 8000, Université de Paris-Sud, 91405, Orsay, France

    A. Chenel, M. Ndong & M. Desouter-Lecomte

  4. Laboratoire Collisions, Agrégats, Réactivité, UMR 5589, IRSAMC, Université Paul Sabatier, 31062, Toulouse, France

    C. Meier

  5. Département de Chimie, Université de Liège, Sart Tilman, B6, 4000, Liège, Belgium

    M. Desouter-Lecomte

Authors
  1. G. Dive
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  2. R. Robiette
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  3. A. Chenel
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  4. M. Ndong
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  5. C. Meier
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  6. M. Desouter-Lecomte
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Corresponding author

Correspondence to M. Desouter-Lecomte .

Editor information

Editors and Affiliations

  1. Laboratory of Theoretical Chemistry, University of Namur, Namur, Belgium

    Benoît Champagne

  2. Research Group of Theoretical Chemistry and Molecular Modeling, Hasselt University, Diepenbeek, Belgium

    Michael S. Deleuze

  3. Faculteit Wetenschappen, Free University of Brussels, Brussels, Belgium

    Frank De Proft

  4. Laboratory of Crystal Engineering Inst.of Condensed Matter and Nanoscience, Catholic University of Louvain, Louvain-La-Neuve, Belgium

    Tom Leyssens

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Dive, G., Robiette, R., Chenel, A., Ndong, M., Meier, C., Desouter-Lecomte, M. (2014). Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer. In: Champagne, B., Deleuze, M., De Proft, F., Leyssens, T. (eds) Theoretical Chemistry in Belgium. Highlights in Theoretical Chemistry, vol 6. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41315-5_5

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