30 research outputs found
DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes
Density functional methods have been applied to calculate the quadrupole
splitting of a series of iron(II) spin crossover complexes. Experimental and
calculated values are in reasonable agreement. In one case spin-orbit coupling
is necessary to explain the very small quadrupole splitting value of 0.77 mm/s
at 293 K for a high-spin isomer
Spectral sensitive phonon wipeout due to a fluctuating spin state in a Fe2+ coordination polymer
Raman scattering in the spin-crossover system [Fe(pmd)(H2O){Au(CN)2}2]*H2O
reveals a complex three-phase spin-state transition in contrast to earlier
observations in magnetization measurements. We observe different spin state
phases as function of temperature and electromagnetic radiation in the visible
spectral range. There exists a fluctuating spin state phase with an unexpected
wipeout of the low frequency phonon scattering intensity. Furthermore we
observe one phase with reduced symmetry that is attributed to a cooperative
Jahn-Teller effect. Pronounced electron-phonon interaction manifests itself as
a strong Fano-resonance of phonons related to {FeN6} and {FeN4O2} coordination
octahedra. Density functional theory supports this interpretation.Comment: 9 pages, 9 figures, 3 table
The Identification of Pigments Used on Illuminated Plates from 'Flora Danica' by Raman Microscopy.
Preparation and Crystal Structure of Tetrakis(mu-1,8-naphthyridine)dimolybdenum(II) Tetrafluoroborate.
A general synthetic route for the preparation of high-spin molecules: Replacement of bridging hydroxo ligands in molecular clusters by end-on azido ligands
Abstract A general method of increasing the ground-state total spin value of a polynuclear 3d-metal complex is illustrated through selected examples from cobalt(II) and nickel(II) cluster chemistry that involves the dianion of the gem-diol form of di-2-pyridyl ketone and carboxylate ions as organic ligands. The approach is based on the replacement of hydroxo bridges, that most often propagate antiferromagnetic exchange interactions, by the end-on azido ligand, which is a ferromagnetic coupler