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Laser control in open quantum systems: Preliminary analysis towards the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer

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Dive, Georges [ULg] Robiette, Raphaël [UCL] Ahenel, Aurélie [Université Paris-Sud] Ndong, M. [Université Paris-Sud] Meier, C. [Université Paul Sabatier] Desouter-Lecomte, Michele [Université Paris-Sud]

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 ¼ 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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2012
Language Anglais
Journal information "Theoretical Chemistry Accounts" - Vol. 131, no.1, p. 1236 (June 2012)
Peer reviewed yes
Publisher Springer
issn 1432-881X
e-issn 1432-2234
Publication status Publié
Affiliation UCL - SST/IMCN/MOST - Molecules, Solids and Reactivity
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Bibliographic reference Dive, Georges ; Robiette, Raphaël ; Ahenel, Aurélie ; Ndong, M. ; Meier, C. ; et. al. Laser control in open quantum systems: Preliminary analysis towards the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer. In: Theoretical Chemistry Accounts, Vol. 131, no.1, p. 1236 (June 2012)
Permanent URL http://hdl.handle.net/2078.1/137068