Molecular Magnetism, Quo Vadis? A Historical Perspective from a Coordination Chemist Viewpoint, Coord. Chem. Rev, vol.339, pp.17-103, 2017. ,
Magnetic Bistability in a Metal-Ion Cluster, Nature, vol.365, pp.141-143, 1993. ,
Single-Molecule Magnets and Related Phenomena, Structure and Bonding, 2006. ,
URL : https://hal.archives-ouvertes.fr/hal-01394333
Molecular Nanomagnets and Related Phenomena, Structure and Bonding, vol.164, 2015. ,
Atomic Scale Evidence of the Switching Mechanism in a Photomagnetic CoFe Dinuclear Prussian Blue Analogue, J. Am. Chem. Soc, vol.141, pp.3470-3479, 2019. ,
URL : https://hal.archives-ouvertes.fr/hal-02051845
Cyanido-Bridged Complexes of Transition Metals: A Molecular Magnetism Perspective, Progress in Inorganic Chemistry, pp.155-334, 2009. ,
Design of Single Chain Magnets through Cyanido-Bearing Six-Coordinate Complexes, Coord. Chem. Rev, vol.249, pp.2691-2729, 2005. ,
Ferromagnetic Coupling between Low-and High-Spin Iron(III) Ions in the Tetranuclear Complex fac-{, Fe III {HB, p.3 ,
,
, Inorg. Chem, vol.41, pp.5943-5945, 2002.
Pyrazolylborate Cyanometalate Single-Molecule Magnets, Curr. Inorg. Chem, vol.3, pp.172-193, 2013. ,
Reversible Electron Transfer in a Linear {Fe 2 Co} Trinuclear Complex Induced by Thermal Treatment and Photoirraditaion, Angew. Chem. Int. Ed, vol.124, pp.4443-4446, 2012. ,
,
Based Complex as a Building Block for Designing Ion Storage Hosts (Tp: Hydrotrispyrazolylborate), Chem. Commun, vol.54, pp.5189-5192, 2018. ,
Three-Way Switching in a Cyanido-Bridged, CoFe] Chain. Nature Chem, vol.4, pp.921-926, 2012. ,
Metal-to-Metal Electron Transfer in Co/Fe Prussian Blue Molecular Analogues: The Ultimate Miniaturization, J. Am. Chem. Soc, vol.136, pp.15461-15464, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01088567
Polarized Neutron Diffraction to Probe Local Magnetic Anisotropy of a Low-Spin Fe(III) Complex, Angew. Chem. Int. Ed, vol.55, pp.3963-3967, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01279121
, , 1993.
Magnetic Anisotropy in two-to Eight-Coordinated Transition-Metal Complexes: Recent Developments in Molecular Magnetism, Coord. Chem. Rev, vol.308, pp.346-380, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01935879
Principles and Applications of EPR Spectroscopy in the Chemical Sciences, Chem. Soc. Rev, vol.47, p.2534, 2018. ,
X-Ray Magnetic Circular Dichroism Investigation of Spin and Orbital Moments in Cr 8 and Cr 7 Ni Antiferromagnetic Rings, Phys. Rev. B, p.14402, 2008. ,
Polarized Neutron Diffraction from Cs 2 KFe(CN) 6 : The Orbital Moment and Its Anisotropy, Mol. Phys, vol.78, pp.769-780, 1993. ,
Spin and Charge Transfer through Hydrogen Bonding in, Co(NH, vol.3, issue.5 ,
, J. Am. Chem. Soc, vol.115, pp.176-181, 1993.
Spin Density of the Hexacyanochromate(III) Ion Measured by Polarized Neutron Diffraction, Inorg. Chem, vol.26, pp.101-105, 1987. ,
Determination of dOrbital Populations in a Cobalt(II) Single-Molecule Magnet Using Single-Crystal X-Ray Diffraction, Inorg. Chem, vol.57, pp.6913-6920, 2018. ,
Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes, Inorg. Chem, vol.58, pp.3211-3218, 2019. ,
URL : https://hal.archives-ouvertes.fr/hal-02196490
Beyond Bleaney's Theory: Experimental and Theoretical Analysis of Periodic Trends in Lanthanide-Induced Chemical Shift, Angew. Chem. Int. Ed, vol.56, pp.12215-12218, 2017. ,
Rationalization of Anomalous Pseudocontact Shifts and Their Solvent Dependence in a Series of C 3 -Symmetric Lanthanide Complexes, J. Am. Chem. Soc, vol.139, pp.14166-14172, 2017. ,
Magnetic Anisotropies in Rhombic Lanthanide(III) Complexes Do Not Conform to Bleaney's Theory, Inorg. Chem, vol.55, pp.3490-3497, 2016. ,
Paramagnetic NMR in solution and the Solid State, Prog. Nucl. Magn. Reson. Spectrosc, vol.111, pp.1-271, 2019. ,
NMR Studies of Cathode Materials for Lithium-Ion Rechargeable Batteries, Chem. Rev, vol.104, pp.4493-4512, 2004. ,
Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K, J. Chem. Theory Comput, vol.14, pp.377-394, 2018. ,
Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical 31 P and 7 Li Solid-State NMR Study of Paramagnetic Fe(II) Phosphates, J. Am. Chem. Soc, vol.132, pp.16825-16840, 2010. ,
The Diversity of Spin Distribution Studied by 13 C and 15 N MAS NMR Spectroscopy, Inorg. Chem, vol.52, pp.12634-12644, 2013. ,
Probing Spin Density and Local Structure in the Prussian Blue Analogues CsCd[Fe/Co(CN) 6 ]? 0.5H 2 O and Cd 3 [Fe/Co(CN) 6 ] 2 ? 15 H 2 O with Solid-State MAS NMR Spectroscopy, Chem. Eur. J, vol.17, pp.11567-11575, 2011. ,
Revisiting Prussian Blue Analogues with SolidState MAS NMR Spectroscopy: Spin Density and Local Structure in, Angew. Chem. Int. Ed, vol.48, pp.1673-1676, 2009. ,
Recent Advances in Poly(Pyrazolyl)Borate (Scorpionate) Chemistry, Chem. Rev, vol.93, pp.943-980, 1993. ,
Ferromagnetic Coupling between Low-and High-Spin Iron(III) Ions in the Tetranuclear Complex fac-{, Fe III {HB, p.3 ,
,
, Inorg. Chem, vol.41, pp.5943-5945, 2002.
Principles of High Resolution NMR in Solids, 1983. ,
Advances in Magnetic Resonance ,
, , 1976.
Measurement of 13 C Chemical Shifts in Solids, J. Magn. Reson, vol.48, pp.35-54, 1969. ,
Chemical Shift Referencing in MAS Solid State NMR, J. Magn. Reson, vol.162, pp.479-486, 2003. ,
Chemical Shift Standards in High-Resolution Solid-State NMR ,
, Bull. Chem. Soc. Japan, vol.64, pp.688-690, 1991.
Solid-State NMR Spectroscopy of Paramagnetic Metallocenes, J. Magn. Reson, vol.150, pp.198-206, 2001. ,
Vanadocene as a Temperature Standard For 13 C and 1 H MAS NMR and for Solution-State NMR Spectroscopy, Magn. Reson. Chem, vol.35, pp.487-492, 1997. ,
, Chemistry with ADF. J. Comput. Chem, vol.22, pp.931-967, 2001.
Towards an order-N DFT method, Theor. Chem. Acc, p.391, 1998. ,
, , 2017.
Relativistic Regular two-component Hamiltonians, J. Chem. Phys, vol.99, pp.4597-4610, 1993. ,
Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, vol.77, pp.3865-3868, 1996. ,
Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, p.1396, 1997. ,
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, vol.37, pp.785-789, 1988. ,
Density functional thermochemistry. III. The role of exact exchange, J. Chem. Phys, vol.98, pp.5648-5652, 1993. ,
Assessment of the Perdew-Burke-Ernzerhof, J. Chem. Phys, vol.110, pp.5029-5036, 1999. ,
Toward reliable density functional methods without adjustable parameters: The PBE0 model, J. Chem. Phys, vol.110, pp.6158-6170, 1999. ,
Optimized Slater-type basis sets for the elements 1 -118, J. Comput. Chem, vol.24, pp.1142-1156, 2003. ,
, J. Chem. Theory Comput, vol.6, pp.223-234, 2010.
NBO 6.0: Natural bond orbital analysis program, J. Comput. Chem, vol.34, pp.1429-1437, 2013. ,
Density functional calculations of molecular gtensors in the zero order regular approximation for relativistic effects, J. Chem. Phys, vol.107, pp.2488-2498, 1997. ,
Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects, J. Chem. Phys, vol.108, pp.4783-4796, 1998. ,
Calculation of NMR shielding tensors using gauge-including atomic orbitals and modern density functional theory, J. Phys. Chem, vol.99, pp.606-611, 1995. ,
, J. Chem. Theory Comput, vol.7, pp.2175-2188, 2011.
Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin?Orbital Coupling Included. Applications to 187 Os, p.195 ,
, 13 C in Heavy-Metal Complexes, J. Phys. Chem. A, vol.113, pp.11495-11500, 2009.
,
, J. Comput. Chem, vol.37, pp.506-541, 2016.
A Complete Active Space SCF Method (CASSCF) using a Density Matrix Formulated Super-CI Approach, Chem. Phys, vol.48, pp.157-173, 1980. ,
Second-Order Perturbation Theory with a CASSCF Reference Function, J. Phys. Chem, vol.94, pp.5483-5488, 1990. ,
Quantum Electrodynamical Corrections to the Fine Structure of Helium, Ann. Phys, vol.82, pp.89-155, 1974. ,
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations, Phys. Rev. A, vol.32, pp.756-763, 1985. ,
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators, Phys. Rev. A, vol.33, pp.3742-3748, 1986. ,
The generalized Douglas-Kroll transformation, J. Chem. Phys, vol.117, pp.9215-9226, 2002. ,
Density-matrix averaged atomic natural orbital (ANO) basis-sets for correlated molecular wave-functions. I. First row atoms, Theor. Chim. Acta, vol.77, pp.291-306, 1990. ,
Main group atoms and dimers studied with a new relativistic ANO basis set, J. Phys. Chem. A, vol.108, pp.2851-2858, 2004. ,
New relativistic ANO basis sets for transition metal atoms, J. Phys. Chem. A, vol.109, p.6575, 2005. ,
Polarized Neutron Diffraction to Probe Local Magnetic Anisotropy of a Low-Spin Fe(III) Complex, Angew. Chem. Int. Ed, vol.128, pp.3963-3967, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01279121
d-d Spectrum and High-Spin / Low-Spin Competition in d6 Octahedral Coordination Compounds: Ab Initio Study of Potentiel Energy Curves, Inorg. Chem, vol.102, pp.7525-7534, 1998. ,
, NiA 4 B 2 Complexes: Magnetization, HF-HFEPR Studies, First-Principles Calculations, and Orbital Modeling, vol.22, pp.1-14, 2017.
URL : https://hal.archives-ouvertes.fr/hal-01412655
Low-Spin Fe(III) Macrocyclic Complexes of Imidazole-Appended 1,4,7-Triazacyclononane as Paramagnetic Probes, Inorg. Chem, vol.57, pp.8364-8374, 2018. ,
The restricted active space (RAS) state interaction approach with spin-orbit coupling, Chem. Phys. Lett, vol.357, pp.230-240, 2002. ,
An Alternative Approach to the g-Matrix: Theory and Applications, ChemPhysChem, vol.7, pp.1575-1589, 2006. ,
Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation, J. Chem. Phys, vol.137, pp.64112-64134, 2012. ,
Magnetic properties and electronic structure of neptunyl(VI) complexes: Wavefunctions, orbitals, and crystal-field models, Chem. Eur. J, vol.20, pp.7994-8011, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01071994
Single-Ion 4f Element Magnetism: an Ab-Initio Look at Ln(COT) 2 -. Dalton Trans, vol.44, 2015. ,
URL : https://hal.archives-ouvertes.fr/hal-01377252
Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes, Comments Inorg. Chem, vol.36, pp.215-244, 2016. ,
, NMR of Paramagnetic Molecules, 1973.
Paramagnetic Complexes in Solution: Then NMR Approach, eMagRes, 2007. ,
Probing Spin Densities by Use of NMR Spectroscopy, Magnetism: Molecules to Materials I ,
, KGaA: Weinheim, FRG, pp.379-430, 2001.
Isotropic NMR Shifts in Transition Metal Complexes: The Calculation of the Fermi Contact and Pseudocontact Terms, J. Magn. Reson, vol.2, pp.286-301, 1969. ,
Magnetic Susceptibility in Paramagnetic NMR, Proc. Nucl. Mag. Res. Spec, vol.40, pp.249-273, 2002. ,
, Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principle
, Angew. Chem. Int. Ed, vol.55, pp.14713-14717, 2016.
First-principles calculations of paramagnetic NMR shifts, Calculation of NMR and EPR Parameters, pp.325-338, 2004. ,
NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy, Phys. Rev. Lett, vol.109, p.73001, 2012. ,
Communication: Paramagnetic NMR Chemical Shift in a Spin State Subject to Zero-Field Splitting, J. Chem. Phys, p.21103, 2013. ,
NMR Calculations for Paramagnetic Molecules and Metal Complexes, In Annual Reports in Computational Chemistry, vol.11 ,
, , pp.3-36, 2015.
Direct Detection of 17 O in, NMR Spectroscopy. Chem. Eur. J, vol.21, pp.1955-1960, 2015. ,
Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems, J. Phys. Chem. A, vol.117, pp.14209-14219, 2013. ,
Density Functional Calculations of NMR Shielding Tensors for Paramagnetic Systems with Arbitrary Spin Multiplicity, J. Chem. Phys, vol.126, pp.24107-24126, 2007. ,
Characterization of Paramagnetic Reactive Intermediates: Predicting the NMR Spectra of Iron(IV)-Oxo Complexes by DFT, Chem. Eur. J, vol.21, pp.12960-12970, 2015. ,
Temperature Dependence of Contact and Dipolar NMR Chemical Shifts in Paramagnetic Molecules, J. Chem. Phys, p.54108, 2015. ,
Kohn-Sham Calculations of NMR Shifts for Paramagnetic 3d Metal Complexes: Protocols, Impact of the Delocalization error, and Analysis of the Curious Amide Proton Shifts of a High-Spin Iron(II) Macrocycle Complex, Phys. Chem. Chem. Phys, vol.18, pp.21051-21068, 2016. ,
Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems, J. Chem. Theory Comput, vol.13, pp.3731-3745, 2017. ,
Magnetic Couplings in the Chemical Shift of Paramagnetic NMR, J. Chem. Theory Comput, vol.11, pp.4840-4849, 2015. ,
Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations, J. Am. Chem. Soc, vol.138, pp.8432-8445, 2016. ,
Eletronic-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalyst, J. Chem. Theory Comput, vol.15, pp.201-214, 2019. ,
Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State, Phys. Rev. Lett, p.133002, 2008. ,
Highly Resolved Spin-Density Distribution in the PrussianBlue Precursors Cs 2 K ,
, Angew. Chem. Int. Ed, vol.43, pp.2571-2573, 2004.
The Diversity of Spin Distribution Studied by 13 C and 15 N MAS NMR Spectroscopy, Inorg. Chem, vol.52, pp.12634-12644, 2013. ,
Carbon-13 NMR of Paramagnetic Iron-Group Cyanides, J. Chem. Phys, vol.46, p.388, 1967. ,
N 14 Nuclear Magnetic Resonance of Paramagnetic Complexes ,
, J. Magn. Reson, vol.1, pp.178-184, 1969.
Spin-Density Distribution in Transition Metal Complexes: Some Thoughts and Hints, Comments on Inorganic Chemistry, vol.20, pp.27-56, 1998. ,
Nuclear Magnetic Resonance of Hemoproteins, The porphyrin handbook ,
, , vol.5, pp.185-298, 2000.
Integrated Paramagnetic Resonance of HighSpin Co(II) in Axial Symmetry: Chemical Separation of Dipolar and Contact Electron?Nuclear Couplings, Inorg. Chem, vol.47, pp.6701-6710, 2008. ,
Electron Paramagnetic Resonance Characteristics of Some NonHeme Low-Spin Iron(III) Complexes, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol.56, pp.331-340, 2000. ,
, Molecules: Principles and Applications, 2013.
Understanding the nature of the bonding in transition metal complexes: from Dewar's molecular orbital model to an energy partitioning analysis of the metal-ligand bond, J. Organomet. Chem, vol.635, pp.9-23, 2001. ,
Quantum Chemical Investigations and Bonding Analysis of Iron Complexes with Mixed Cyano and Carbonyl Ligands, Inorg. Chem, vol.43, pp.778-784, 2004. ,
Chemical Bonding in Aqueous Ferrocyanido: Experimental and Theoretical X-ray Spectroscopic Study, J. Phys. Chem. B, vol.118, pp.1555-1563, 2014. ,
, J. Chem. Theory Comput, vol.7, pp.2175-2188, 2011.
Fe L-Edge XAS Studies of K 4 [Fe(CN) 6 ] and K 3 [Fe(CN) 6 ]: A Direct Probe of Back-Bonding, J. Am. Chem. Soc, vol.128, pp.10442-10451, 2006. ,
Polarized Neutrons and Polarized Analysis, In Neutron Scattering from Magnetic Materials ,
, , pp.153-213, 2006.
Heme Axial Methionine Fluxionality in Hydrogenobacter Thermophilus Cytochrome C552, Proc. Nat. Ac. Sci, vol.101, pp.8637-8642, 2004. ,
Unpaired Spin Densities from NMR Shifts and Magnetic Anisotropies of Pseudotetrahedral Cobalt(II) and Nickel(II) Vinamidine Bis(Chelates), Inorg. Chem, vol.46, pp.8379-8390, 2007. ,