Rémi Maurice

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The application of (211)At to targeted cancer therapy is currently hindered by the rapid deastatination that occurs in vivo. As the deastatination mechanism is unknown, we tackled this issue from the viewpoint of the intrinsic properties of At-involving chemical bonds. An apparent correlation has been evidenced between in vivo stability of (211)At-labeled(More)
Monometallic Ni(II) and Co(II) complexes with large magnetic anisotropy are studied using correlated wave function based ab initio calculations. Based on the effective Hamiltonian theory, we propose a scheme to extract both the parameters of the zero-field splitting (ZFS) tensor and the magnetic anisotropy axes. Contrarily to the usual theoretical procedure(More)
The metal-organic framework Fe2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate), often referred to as Fe-MOF-74, possesses many interesting properties such as a high selectivity in olefin/paraffin separations. This compound contains open-shell Fe(II) ions with open coordination sites which may have large single-ion magnetic anisotropies, as well(More)
The zero-field splitting (ZFS) of a model monometallic Mn(III) complex is theoretically studied as function of a systematic symmetry lowering. First, we treat the octahedral case for which the standard S.D.S model Hamiltonian cannot be applied due to a zero-field splitting in the absence of anisotropy induced by the spin-orbit coupling between the two(More)
Pentagonal-bipyramidal complexes [Co(DABPH)X(H(2)O)]X [X = NO(3) (1), Br (2), I (3)] were synthesized, and their magnetic behavior was investigated. Simulation of the magnetization versus temperature data revealed the complexes to be highly anisotropic (D ≈ +30 cm(-1)) and the magnitude of the anisotropy to be independent of the nature of the axial ligands.(More)
This paper reports the experimental and theoretical investigations of two trigonal bipyramidal Ni(II) complexes, [Ni(Me(6)tren)Cl](ClO(4)) (1) and [Ni(Me(6)tren)Br](Br) (2). High-field, high-frequency electron paramagnetic resonance spectroscopy performed on a single crystal of 1 shows a giant uniaxial magnetic anisotropy with an experimental D(expt) value(More)
By many-body quantum-chemical calculations, we investigate the role of two structural effects--local ligand distortions and the anisotropic Cd-ion coordination--on the magnetic state of Cd(2)Os(2)O(7), a spin S = 3/2 pyrochlore. We find that these effects strongly compete, rendering the magnetic interactions and ordering crucially dependent on these(More)
The zero-field splitting of the copper acetate monohydrate complex is studied using wave function based calculations. The anisotropy parameters extracted from highly correlated methods are in excellent agreement with the most accurate experimental results; in particular, the negative sign of the axial anisotropy parameter D is reproduced. During several(More)
The magnetic anisotropy of the [Ni2(en)4Cl2](2+) (en = ethylenediamine) complex has been studied using wave function based computational schemes. The spin-orbit state interaction methodology provides accurate ab initio energies and wave functions that are used to interpret the anisotropy in bimetallic complexes. The extraction of the anisotropic spin(More)
The main-group 6p elements did not receive much attention in the development of recent density functionals. In many cases it is still difficult to choose among the modern ones a relevant functional for various applications. Here, we illustrate the case of astatine species (At, Z = 85) and we report the first, and quite complete, benchmark study on several(More)