Search results for: Nicolas Suaud

Items from 1 to 19 out of 19 results

article

Understanding the Electronic Structure of Magnetic Trinuclear Complexes Based on the Tris‐Dioxolene Triphenylene Non‐Innocent Bridging Ligand, a Theoretical Study

Nicolas Suaud, Aristide Colin, Mohammed Bouammali, Talal Mallah, more

Chemistry – A European Journal > 30 > 6 > n/a - n/a

A complete theoretical analysis using first the simple Hückel model followed by more sophisticated multi‐reference calculations on a trinuclear Ni(II) complex (Tp#Ni₃HHTP), bearing the non‐innocent bridging ligand HHTP³⁻, is carried out. The three semiquinone moieties of HHTP³⁻ couple antiferromagnetically and lead to a single unpaired electron localized on one of the moieties. The calculated exchange...

article

Trinuclear Cyanido‐Bridged [Cr₂Fe] Complexes: To Be or not to Be a Single‐Molecule Magnet, a Matter of Straightness

Céline Pichon, Nicolas Suaud, Valentin Jubault, Carine Duhayon, more

Chemistry – A European Journal > 27 > 62 > 15484 - 15495

Trinuclear systems of formula [{Cr(L^N3O2Ph)(CN)₂}₂M(H₂L^N3O2R)] (M=Mn^II and Fe^II, L^N3O2R stands for pentadentate ligands) were prepared in order to assess the influence of the bending of the apical M−N≡C linkages on the magnetic anisotropy of the Fe^II derivatives and in turn on their Single‐Molecule Magnet (SMM) behaviors. The cyanido‐bridged [Cr₂M] derivatives were obtained by assembling trans‐dicyanido...

article

Distributed Gaussian orbitals for the description of electrons in an external potential

Léa Brooke, Alejandro Diaz-Marquez, Stefano Evangelisti, Thierry Leininger, more

Journal of Molecular Modeling > 2018 > 24 > 8 > 1-10

In this work, we demonstrate the viability of using distributed Gaussian orbitals as a basis set for the calculation of the properties of electrons subjected to an external potential. We validate our method by studying one-electron systems for which we can compare to exact analytical results. We highlight numerical aspects that require particular care when using a distributedGaussian basis set. In...

article

Study of the Electronic Structure of NiGa₂S₄ and Extraction of the Spin Hamiltonian Parameters from Ab Initio Calculations

Barthélémy Pradines, Lionel Lacombe, Nathalie Guihéry, Nicolas Suaud

European Journal of Inorganic Chemistry > 2018 > 3-4 > 503 - 508

The magnitude of the parameters of the various proposed model Hamiltonians used to model the macroscopic properties of NiGa₂S₄ and to interpret experimental observations has been the subject of controversy for more than a decade. Both the nature of the relevant operators (magnetic couplings, biquadratic exchange, and anisotropic terms) and the values of their corresponding interactions are far from...

article

Pentagonal Bipyramid Fe^II Complexes: Robust Ising‐Spin Units towards Heteropolynuclear Nanomagnets

Arun Kumar Bar, Nayanmoni Gogoi, Céline Pichon, V. M. L. Durga Prasad Goli, more

Chemistry – A European Journal > 23 > 18 > 4380 - 4396

Pentagonal bipyramid Fe^II complexes have been investigated to evaluate their potential as Ising‐spin building units for the preparation of heteropolynuclear complexes that are likely to behave as single‐molecule magnets (SMMs). The considered monometallic complexes were prepared from the association of a divalent metal ion with pentadentate ligands that have a 2,6‐diacetylpyridine bis(hydrazone) core...

article

Electrically Switchable Magnetic Molecules: Inducing a Magnetic Coupling by Means of an External Electric Field in a Mixed‐Valence Polyoxovanadate Cluster

Salvador Cardona‐Serra, Juan M. Clemente‐Juan, Eugenio Coronado, Alejandro Gaita‐Ariño, more

Chemistry – A European Journal > 21 > 2 > 763 - 769

Herein we evaluate the influence of an electric field on the coupling of two delocalized electrons in the mixed‐valence polyoxometalate (POM) [GeV₁₄O₄₀]⁸⁻ (in short V₁₄) by using both a t‐J model Hamiltonian and DFT calculations. In absence of an electric field the compound is paramagnetic, because the two electrons are localized on different parts of the POM. When an electric field is applied, an...

article

Vacancy‐Induced Deformation in a CoFe Prussian Blue Analogue – A Theoretical Investigation (Eur. J. Inorg. Chem. 35/2012)

Tim Krah, Nicolas Suaud, Alexandre Zanchet, Vincent Robert, more

European Journal of Inorganic Chemistry > 2012 > 35 > n/a - n/a

The cover picture shows the blue northern French sky and the central [Co(H₂O)(NC)₅]^2– unit of the fascinating Prussian Blue analogue. This material undergoes spin‐transition and electron transfer from an Fe^II to a Co^III site, upon external stimulation, i.e. visible light. Overall, it passes from a diamagnetic to a ferrimagnetic state. The intrinsic {Fe(CN)₆}^4– vacancy leads to a replacement of an...

article

Vacancy‐Induced Deformation in a CoFe Prussian Blue Analogue – A Theoretical Investigation

Tim Krah, Nicolas Suaud, Alexandre Zanchet, Vincent Robert, more

European Journal of Inorganic Chemistry > 2012 > 35 > 5777 - 5783

The impact of the number and positions of Rb ions in the RbCo[Fe(CN)₆] Prussian blue analogue is analyzed by means of complete active space self‐consistent field (CASSCF) and subsequent second‐order perturbation theory (CASPT2) calculations performed upon embedded cluster models. It is shown that the geometries and corresponding electronic structures of the monomeric [Co^III(NC)₅(OH₂)]^2– and [Co^II(NC)...

article

Rationalization of the behavior of M₂(CH₃CS₂)₄I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

Zahra Tabookht, Xavier López, Coen de Graaf, Nathalie Guihéry, more

Journal of Computational Chemistry > 33 > 21 > 1748 - 1761

The electrical conductivities and plausible charge‐ordering states in the room temperature (r.t.) phase for MMX chains [Ni₂(dta)₄I]_∞ and [Pt₂(dta)₄I]_∞ (dta = CH₃CS

_{2}^{−}

) have been analyzed with periodic density functional theory (DFT) and correlated ab initio calculations combined with the effective Hamiltonian theory. Periodic DFT calculations show a more delocalized nature of the ground state in [Pt...

article

Theoretical Design of High‐Spin Polycyclic Hydrocarbons

Georges Trinquier, Nicolas Suaud, Jean‐Paul Malrieu

Chemistry – A European Journal > 16 > 29 > 8762 - 8772

High‐spin organic structures can be obtained from fused polycyclic hydrocarbons, by converting selected peripheral HC(sp²) sites into H₂C(sp³) ones, guided by Ovchinnikov’s rule. Theoretical investigation is performed on a few examples of such systems, involving three to twelve fused rings, and maintaining threefold symmetry. Unrestricted DFT (UDFT) calculations, including geometry optimizations,...

article

Possible use of DFT approaches for the determination of double exchange interactions

Corentin Boilleau, Nicolas Suaud, Roland Bastardis, Nathalie Guihéry, more

Theoretical Chemistry Accounts > 2010 > 126 > 3-4 > 231-241

DFT calculations are performed on a model mixed-valence system presenting a double exchange phenomenon. Due to the intrinsic multireference character of the lowest Ms components of the spin states, it is shown that the interactions involved in the double-exchange model cannot be simply extracted from the DFT energies as it is sometimes done. It is, however, possible to extract from different DFT single...

article

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

Rémi Maurice, Roland Bastardis, Coen de Graaf, Nicolas Suaud, more

Journal of Chemical Theory and Computation > 2009 > 5 > 11 > 2977 - 2984

article

Light-Induced Excited Spin State Trapping: Ab Initio Study of the Physics at the Molecular Level

Nicolas Suaud, Marie-Laure Bonnet, Corentin Boilleau, Pierre Labèguerie, more

Journal of the American Chemical Society > 2009 > 131 > 2 > 715 - 722

article

A theoretical study of saturated sp3 nitrogen rings

Benoît Corretja, Stefano Evangelisti, Nicolas Suaud

Journal of Molecular Structure: THEOCHEM > 2008 > 863 > 1-3 > 9-15

Ab initio calculations on molecular structures composed of hexagonal rings of sp ³ -hybridated nitrogen atoms (the external nitrogen atoms being saturated with hydrogens) are presented. All the studied systems are local minima on the potential energy surface, and dissociate producing nitrogen dimer and ammonia in different proportions. A periodic Hartree–Fock study of the infinite layer is...

article

Role of the Electron Transfer and Magnetic Exchange Interactions in the Magnetic Properties of Mixed-Valence Polyoxovanadate Complexes

Carmen J. Calzado, Juan M. Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Arino, more

Inorganic Chemistry > 2008 > 47 > 13 > 5889 - 5901

article

Mixed-Valence Polyoxometalates: Spin-Coupling and Electron Distribution in the Decawolframate Anion Reduced by Two Electrons

Juan M. Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, Nicolas Suaud

The Journal of Physical Chemistry A > 2007 > 111 > 39 > 9969 - 9977

article

Local orbitals for quasi-degenerate systems

Stefano Evangelisti, Nathalie Guihéry, Thierry Leininger, Jean-Paul Malrieu, more

Journal of Molecular Structure: THEOCHEM > 2004 > 709 > 1-3 > 1-10

A CAS-SCF algorithm based on molecular orbitals that conserve their physical character during the iterative process has been developed. The method is based on the iterative partial diagonalization of the one-body density matrix, obtained from a Configuration Interaction restricted to the space of single excitations from the CAS. When localized guess orbitals are used, the locality property is conserved...

article

Ab initio calculations of the transfer parameters and coulombic repulsion and estimation of their effects on the electron delocalization and magnetic coupling in mixed-valence Keggin polyoxotungstates

Nicolas Suaud, Alejandro Gaita-Ariño, Juan Modesto Clemente-Juan, José Sánchez-Marı́n, more

Polyhedron > 2003 > 22 > 14-17 > 2331-2337

In this work, we present ab initio calculations on embedded fragments that permit to extract the value of the effective electron transfer integral and coulombic repulsion between W nearest neighbour atoms in a mixed-valence αPW₁₂O₄₀ Keggin polyoxoanion. This allows us to perform a quantitative study of the influence of these two parameters on the magnetic properties of Keggin polyoxoanions reduced...

article

Electron Delocalization in Mixed-Valence Keggin Polyoxometalates. Ab Initio Calculation of the Local Effective Transfer Integrals and Its Consequences on the Spin Coupling

Nicolas Suaud, Alejandro Gaita-Ariño, Juan Modesto Clemente-Juan, José Sánchez-Marín, more

Journal of the American Chemical Society > 2002 > 124 > 50 > 15134 - 15140

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