Zobrazeno 1 - 10
of 133
pro vyhledávání: '"Marie-Madeleine Rohmer"'
Autor:
Willem Van den Heuvel, Marie-Madeleine Rohmer, Daniel Maynau, Hélène Bolvin, Marc Bénard, Nadia Ben Amor
Publikováno v:
Comptes Rendus. Chimie
Comptes Rendus. Chimie, Académie des sciences (Paris), 2012, 15 (2-3), pp.170-175. ⟨10.1016/j.crci.2011.10.004⟩
Comptes Rendus. Chimie, Académie des sciences (Paris), 2012, 15 (2-3), pp.170-175. ⟨10.1016/j.crci.2011.10.004⟩
International audience; The mechanism of the magnetic coupling in the [CuMCu(pda)4Cl2] complexes with M = Pd, Pt is analyzed. First principles calculations based on the wave function theory are performed (DDCI + SO-RASSI): it is shown that the intera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0584e4fd7120b4469822f3350af9b597
https://doi.org/10.1016/j.crci.2011.10.004
https://doi.org/10.1016/j.crci.2011.10.004
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 85:953-962
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b028751b3717817bd46bcc8a2c570cfe
https://doi.org/10.1002/bscb.19760851205
https://doi.org/10.1002/bscb.19760851205
Autor:
Marc Bénard, Pierre Croizat, Sabrina Sculfort, Richard Welter, Pierre Braunstein, Marie-Madeleine Rohmer, Abdelatif Messaoudi
Publikováno v:
Angewandte Chemie International Edition. 48:9663-9667
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f5f58823c333309f2e125af737cdcfe
https://doi.org/10.1002/anie.200903895
https://doi.org/10.1002/anie.200903895
Publikováno v:
International Journal of Quantum Chemistry. 18:137-153
Semiempirical INDO-SCF calculations were performed on a model carbonylheme complex with four different iron-carbonyl geometries (linear, tilted, bent, and kinked) in order to elucidate the characteristic features observed in the model compound and in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ef8ba95f89975df690acfea6fac4ac7
https://doi.org/10.1002/qua.560180713
https://doi.org/10.1002/qua.560180713
Autor:
Gilda H. Loew, Marie-Madeleine Rohmer
Publikováno v:
International Journal of Quantum Chemistry. 16:93-104
Semiempirical and ab-initio LCAO-MO-SCF calculations are reported for model oxy and carboxy ferrous cytochrome P450 with a methyl mercaptide SCH3− as an axial ligand for a number of conformations of the CO ligand and S-Fe-O-O torsion angle. For the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fb8f8d7c0e6f1830bc7728d7b6df249
https://doi.org/10.1002/qua.560160707
https://doi.org/10.1002/qua.560160707
End-on versus side-on coordination of dioxygen: An ab initio calculation for peroxotitaniumporphyrin
Publikováno v:
International Journal of Quantum Chemistry. 12:337-342
Ab initio LCAO-MO-SCF calculations for the dioxygen complex of Ti(II) porphyrin indicate that the perpendicular structure is more stable than the bent one with the titanium-dioxygen unit best described as Ti(IV)O2−2 (peroxoligand). These results ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5493494fb41e2b200aef9086b0a678ba
https://doi.org/10.1002/qua.560120733
https://doi.org/10.1002/qua.560120733
Autor:
Sébastien Floquet, Ali Kachmar, Emmanuel Cadot, Jean Françola Lemonnier, Marie Madeleine Rohmer, Marc Bénard
Publikováno v:
Inorganic Chemistry. 48:6852-6859
Variable temperature (1)H NMR studies of the host-guest complex [Mo(16)O(16)S(16)(OH)(16)(H(2)O)(4)(PDA)(2)](4-) (1 ; PDA(2-) = phenylenediacetate) previously carried out in D(2)O have revealed a complex behavior in solution, involving a gliding moti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0821838769c474b8c7ff039150eb2a20
https://doi.org/10.1021/ic900783k
https://doi.org/10.1021/ic900783k
Publikováno v:
Journal of the Chinese Chemical Society. 56:22-25
DFT/B3LYP calculations are able to reproduce the magnetic behaviour of dinuclear complexes of CuII within the framework of the Heisenberg Hamiltonian. The trinuclear complexes recently characterized by Glaser et al from trinucleating Robson-type liga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::62c6cd337c5e1f09e497f19336de3414
https://doi.org/10.1002/jccs.200900003
https://doi.org/10.1002/jccs.200900003
Publikováno v:
Journal of Molecular Structure. 890:18-23
Following the recent findings on heterometallic string complexes, we extend the recently published work on NiPdNi(dpa)4Cl2 to discuss the Ni–Pd–Ni and Pd3 chains with equatorial ligands (L) being dipyridylamide (dpa), 2,6-bis(phenylamido)pyridine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c668d2b2a3295b0331d67ba1b8ed7156
https://doi.org/10.1016/j.molstruc.2007.12.007
https://doi.org/10.1016/j.molstruc.2007.12.007
Autor:
Sébastien Floquet, Marc Bénard, Ali Kachmar, Jean François Lemonnier, Bineta Keita, Marie Madeleine Rohmer, Louis Nadjo, Emmanuel Cadot
Publikováno v:
The Journal of Physical Chemistry C. 112:1109-1114
Oxothiomolybdenum wheels represent a new family of efficient electrocatalysts for the reduction of protons into hydrogen. The present study focuses on the complex [Mo8S8O8(OH)8(Ox)]2- (1) as a lithium salt (Ox2- = oxalate), which exhibits an electroc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc99bffaf67bbeb5e4092508368567c9
https://doi.org/10.1021/jp0774138
https://doi.org/10.1021/jp0774138