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

Reply to the comment on "The water-exchange mechanism of the [UO2(OH2)(5)](2+) ion revisited: The importance of a proper treatment of electron correlation" [F. P. Rotzinger, Chem Eur J 2007, 13, 800]

François Rotzinger

2007

The Water-Exchange Mechanism of the [UO2(OH2)5]2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation

François Rotzinger

The water‐exchange mechanism of [UO2(OH2)5]2+ has been reinvestigated by using ab initio molecular orbital (MO) methods. The geometries and the vibrational frequencies were computed with CAS‐SCF(12/11)‐SCRF and CAS‐SCF(12/11)‐PCM methods, which take into a ...

2006

Performance of Molecular Orbital Methods and Density Functional Theory in the Computation of Geometries and Energies of Metal Aqua Ions

François Rotzinger

2005

Treatment of Substitution and Rearrangement Mechanisms of Transition Metal Complexes with Quantum Chemical Methods

François Rotzinger

2005

Molecular Engineering of Photosensitizers for Nanocrystalline Solar Cells: Synthesis and Characterization of Ru Dyes Based on Phosphonated Terpyridines

Michael Graetzel, Kuppuswamy Kalyanasundaram, Mohammad Khaja Nazeeruddin, François Rotzinger, Shaik Mohammed Zakeeruddin, Robin Humphry-Baker, Péter Kalman Péchy

1997

Preparation of phosphonated polypyridyl ligands to anchor transition-metal complexes on oxide surfaces: application for the conversion of light to electricity with nanocrystalline TiO2 films

Michael Graetzel, Mohammad Khaja Nazeeruddin, François Rotzinger, Shaik Mohammed Zakeeruddin, Robin Humphry-Baker, Péter Kalman Péchy

1995

Phosphonated polypyridyl compounds and their metal complexes

Michael Graetzel, Mohammad Khaja Nazeeruddin, François Rotzinger, Shaik Mohammed Zakeeruddin, Péter Kalman Péchy

A compound, in metal-free or metal complex form of formula (1) to (3) in which R is hydrogen or C1-30 alkyl; X is hydrogen, halogen (preferably Cl or Br) or C1-30 alkyl. ...

(Ecole Polytechnique Federale de Lausanne (epfl), Switz.).1995

Preparation of phosphonated polypyridyl ligands to anchor transition-metal complexes on oxide surfaces: application for the conversion of light to electricity with nanocrystalline TiO2 films. [Erratum to document cited in CA122:165412]

Michael Graetzel, Mohammad Khaja Nazeeruddin, François Rotzinger, Shaik Mohammed Zakeeruddin, Robin Humphry-Baker, Péter Kalman Péchy

1995