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Description
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Experimental data and software corresponding to the publication: "Magnetospectroscopic Studies of a Series of Fe(II) Scorpionate Complexes: Assessing the Relationship between Halide Identity and Zero-Field Splitting". Experimental data include: EA, FIRMS, HFEPR, magnetometry data (both susceptibility and VTVH measurements), 57Fe Mössbauer, NIR Absorption, NMR, PXRD, and X-Band EPR data. MATLAB scripts for the AOM modeling (written by Mihail Atanasov and edited by Daniel J. SantaLucia) as well as software used for LFT fitting (written by Joshua Telser) are also included.
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Keyword
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Magnetism, Magnetic Anisotropy, Single Ion Anisotropy, Zero-Field Splitting, Scorpionate, Tetrahedral Complexes, Four Coordinate, High-Frequency and -Field Electron Paramagnetic Resonance, High-Field Electron Paramagnetic Resonance, HFEPR, Far-Infrared Magnetic Spectroscopy, FIRMS, 57Fe Mössbauer Spectroscopy, Mössbauer Spectroscopy, Paramagnetic Susceptibility, Magnetic Susceptibility, Susceptibility, Reduced Magnetization, Magnetization, Magnetometry, SQUID Magnetometry, Electron Paramagnetic Resonance, Electron Spin Resonance, EPR, ESR, Density Functional Theory, DFT, Complete Active Space Self-Consistent Field Method, SA-CASSCF, CASSCF, N-Electron Valence State Second-Order Perturbation Theory, NEVPT2, Ab Initio, Multiconfigurational, Symmetry, Descent in Symmetry, Ligand Field Theory, LFT, Angular Overlap Model, AOM, Ab Initio Ligand Field Theory, AILFT, Vibronic Coupling, Jahn-Teller, Jahn-Teller Effect, Jahn-Teller Distortion, Jahn-Teller Stabilization, Jahn-Teller Stabilization Energy, Spin Hamiltonian, Spin Hamiltonian Parameters, Effective Hamiltonian, Spin-Orbit Coupling, SOC, Ligand Field, Ligand Field Splitting, Ligand Field Energies, Fluoro Effect, iron(II), ironII, Fe(II), FeII, Ferrous, High-Spin, Fluoride, Fluoro, Fluorine, Chloride, Chloro, Chlorine, Bromide, Bromo, Bromine, Iodide, Iodo, Iodine, Halide, Halo, Halogen |