Investigation of the Zero-Field Splitting in Six- and Seven-Coordinate Mononuclear MnII Complexes with N/O-Based Ligands by Combining EPR Spectroscopy and Quantum Chemistry

scholarly article by Jordi Rich et al published 22 June 2010 in European Journal of Inorganic Chemistry

Investigation of the Zero-Field Splitting in Six- and Seven-Coordinate Mononuclear MnII Complexes with N/O-Based Ligands by Combining EPR Spectroscopy and Quantum Chemistry is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1002/EJIC.201000373

P50authorCarole DubocQ27925419
Montserrat RodríguezQ42992503
Marie-Noëlle CollombQ56436003
Carmen E CastilloQ58243133
P2093author name stringIsabel Romero
Jordi Rich
P2860cites workDensity-functional exchange-energy approximation with correct asymptotic behaviorQ21709057
Density-functional approximation for the correlation energy of the inhomogeneous electron gasQ27440259
Crystal structure of manganese catalase from Lactobacillus plantarumQ27635222
Architecture of the photosynthetic oxygen-evolving centerQ27643091
A new mixing of Hartree–Fock and local density‐functional theoriesQ29399168
Towards complete cofactor arrangement in the 3.0 A resolution structure of photosystem II.Q33992219
Quantum tunneling of magnetization and related phenomena in molecular materialsQ35054001
Superoxide dismutases: active sites that save, but a protein that killsQ35737590
Geometries of Third-Row Transition-Metal Complexes from Density-Functional TheoryQ40258959
Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio studyQ42602324
Mn(II) complexes containing the polypyridylic chiral ligand (-)-pinene[5,6]bipyridine. Catalysts for oxidation reactionsQ43273269
EPR study of substrate binding to the Mn(II) active site of the bacterial antibiotic resistance enzyme FosA: a better way to examine Mn(II).Q43905726
Structural characterization and electronic properties determination by high-field and high-frequency EPR of a series of five-coordinated Mn(II) complexesQ45077490
Syntheses, X-ray structures, solid state high-field electron paramagnetic resonance, and density-functional theory investigations on chloro and aqua Mn(II) mononuclear complexes with amino-pyridine pentadentate ligandsQ46347005
Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry.Q46839439
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.Q51901826
Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: an investigation by multifrequency high-field electron paramagnetic resonance and density functional theory.Q53699370
Combined spectroscopic/computational studies on Fe- and Mn-dependent superoxide dismutases: insights into second-sphere tuning of active site properties.Q54502825
Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum ChemistryQ58009937
A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination CompoundsQ58010035
Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnIITransition Metal ComplexesQ58010043
Definition of Magneto-Structural Correlations for the MnIIIonQ58010053
Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case StudyQ58010158
Molecular NanomagnetsQ59424324
Synthesis and structural characterization of five-, six-, and seven-coordinate mononuclear manganese(II) complexes with N-tridentate ligandsQ59803360
Multifrequency electron paramagnetic resonance and theoretical studies of a Mn(II) (S=5/2) complex: The role of geometrical elements on the Zero Field Splitting parametersQ64034309
High-field EPR investigation of a series of mononuclear Mn(II) complexes doped into Zn(II) hostsQ64034316
A multifrequency high-field EPR (9–285GHz) investigation of a series of dichloride mononuclear penta-coordinated Mn(II) complexesQ64034319
Investigation of a Neat versus Magnetically Diluted Powdered Mononuclear MnII Complex by High-Field and High-Frequency EPR SpectroscopyQ64034325
High-temperature phase of trans-tetraaquabis(trifluoroacetato-O)manganese(II)Q73187308
P433issue23
P921main subjectquantum chemistryQ188403
P304page(s)3658-3665
P577publication date2010-06-22
P1433published inEuropean Journal of Inorganic ChemistryQ899591
P1476titleInvestigation of the Zero-Field Splitting in Six- and Seven-Coordinate Mononuclear MnII Complexes with N/O-Based Ligands by Combining EPR Spectroscopy and Quantum Chemistry
P478volume2010