Publications de François Rotzinger

Quantum Chemical Study of the Water Exchange Mechanism of the Neptunyl(VI) and -(V) Aqua Ions

2018

Quantum Chemical Investigation of the Transition States and Intermediates for the Reaction of the Nitrosonium Ion with the Pentaammineazidocobalt(III) Ion

The water exchange reaction on Co(NH3)(5)OH23+ was investigated with various density functionals and basis sets. A Gibbs activation energy (Delta G(double dagger)) agreeing with experiment was obtained with the long-range-corrected functionals omega B97X-D ...

American Chemical Society2016

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

François Rotzinger, Alberto Fabrizio

The water exchange reaction of the americyl(VI) aqua ion was investigated with quantum chemical methods, density functional theory (DFT), and wave function theory (WFT). Associative and dissociative substitution mechanisms were studied, whereby DFT produce ...

American Chemical Society2016

Investigation of the water exchange mechanism of the Plutonyl(VI) and Uranyl(VI) ions with quantum chemical methods

François Rotzinger, Antonio Prlj

The water exchange reactions of PuO2(OH2)(5) and UO2(OH2)(5) were investigated with density functional theory (DFT) and wave function theory (WFT). Geometries and vibrational frequencies were calculated with DFT and CPCM hydration. The electron ...

Taylor & Francis2015

Structure and Properties of Precursor/Successor Complex and Transition State of the FeCl2+/Fe2+ Electron Self-Exchange Reaction via the Inner-Sphere Pathway

François Rotzinger

The electron self-exchange reaction FeCl(OH2)(5)(2+) + Fe(OH2)(6)(2+) -> Fe(OH2)(6)(2+) + FeCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum chemical methods. Geometry and vibrational frequencies of the precursor/succe ...

American Chemical Society2015

Structure and Properties of the Precursor/Successor Complex and Transition State of the CrCl2+/Cr2+ Electron Self-Exchange Reaction via the Inner-Sphere Pathway

François Rotzinger

The electron self-exchange reaction CrCl(OH2)5(2+) + Cr(OH2)6(2+) -> Cr(OH2)(6)(2+) + CrCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum-chemical methods. Geometry and vibrational frequencies of the precursor/successor ...

American Chemical Society2014

The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion

François Rotzinger, Basile Curchod

The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...

2011

Computational Study of Promising Organic Dyes for High-Performance Sensitized Solar Cells

Michael Graetzel, François Rotzinger

The energy transition from the ground state to the first excited singlet of four organic dye candidates to be used as sensitizers in solar cells, D5, D7, D9, and D11, has been computationally explored and compared to experimental results with TDDFT (B3LYP, ...

2010

Investigation of the Ligand-Field States of the Hexaammine Cobalt(III) Ion with Quantum Chemical Methods

François Rotzinger

The ligand-field (LF) transition energies of the Co(NH3)(6)(3+) ion have been computed with multiconfiguration quasidegenerate second-order perturbation theory (MCQDPT2). The water solvent was treated with the polarizable continuum model (PCM), and the env ...

2009

Mechanism for the Substitution of an Aqua Ligand of UO2(OH2)(5)(2+) by Chloride

François Rotzinger

Geometry and energy of the reactant (UO2(OH2)(5)center dot Cl+), the transition state (UO2(OH2)(5)center dot center dot center dot Cl+ double dagger), and the product (UO2Cl(OH2)(4)center dot OH2+) of the title reaction have been computed with complete act ...

2008