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See detailComputational, Structural, and Mechanistic Analysis of the Electrochemically Driven Pirouetting Motion of a Copper Rotaxane
Periyasamy, Ganga ULg; Sour, A.; Collin, Jacques ULg et al

in Journal of Physical Chemistry B (2009), 113(18), 6219-6229

A mechanism for the electrochemically driven reorganization of a model copper [2]pseudorotaxane is proposed on the basis of density functional theory computations and validated by comparing to ... [more ▼]

A mechanism for the electrochemically driven reorganization of a model copper [2]pseudorotaxane is proposed on the basis of density functional theory computations and validated by comparing to experimental results. We investigate in detail the ligand reorganization around the Cu ion from a 4 to 5 coordination number that follows the conversion of the oxidation state from +1 to +2. It is found that for both the oxidation and the reduction processes the rearrangement proceeds in a concerted fashion via a single transition state. Energy paths involving stable decoordinated-coordinated intermediates are computed to be higher in energy. The cyclic voltammogram simulated using the computed transition theory state rate constants in solvent medium is in good agreement with the experimental voltammogram. Further, we report on the computed concentration change of stable (Cu-4(+), Cu-5(2+)) and metastable species (Cu-4(2+), Cu-5(+)) during single cyclic voltammetry (CV) cycle as a function of the applied voltage or time (the subscripts 4 and 5 refer to the coordination number of the copper center). [less ▲]

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See detailElectrochemically Driven Sequential Machines: An Implementation of Copper Rotaxanes
Periyasamy, Ganga ULg; Collin, Jacques ULg; Sauvage, Jacques ULg et al

in Chemistry : A European Journal (2009), 15(6), 1310-1313

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See detailMeasured and Calculated Partial Photoionization Cross Sections of CO between 15 and 40 eV.
Leyh, Bernard ULg; Raseev, G.; Hubin-Franskin, Marie-Jeanne ULg et al

in Lahmani, F.; Castex, M. C.; Collin, Jacques (Eds.) et al Photophysics and Photochemistry above 6 eV. (1985)

Vibrationally resolved partial photoionization cross sections of CO have been measured and theoretical partial cross sections have been calculated using the method of Raseev et al. and the two-step MQDT ... [more ▼]

Vibrationally resolved partial photoionization cross sections of CO have been measured and theoretical partial cross sections have been calculated using the method of Raseev et al. and the two-step MQDT formulation of Giusti-Suzor and Lefebvre-Brion. We discuss the physical nature of the shape resonances appearing in the epsilon-sigma continua and we analyze their vibrational selectivity. A new assignment of the Rydberg series converging to CO+(B2Sigma+) is suggested and their electronic and vibrational selectivity is discussed. [less ▲]

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See detailPositive and Negative Ion Formation in Ketene by Electron Impact
Collin, Jacques ULg; Locht, Robert ULg

in International Journal of Mass Spectrometry and Ion Physics (1970), 3

Dissociation processes leading to positive and negative ions in ketene are discussed on the basis of appearance potential measurements. All important positive and negative ions are examined. For the ... [more ▼]

Dissociation processes leading to positive and negative ions in ketene are discussed on the basis of appearance potential measurements. All important positive and negative ions are examined. For the negative ions, only resonance dissociative attachment processes are considered. Excited electronic states of negative ions, in particular for O-, may explain the structure observed in the dissociative attachment efficiency curves. [less ▲]

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