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Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in the framework of the quantum theory of atoms in molecules (QTAIM). For a number of iron(II) complexes with substituted tris(pyrazolyl) ligands the energy difference between HS and LS isomers, the spin state splitting, has been decomposed into atomic contributions in order to rationalize changes of the spin state splitting due to substituent effects.
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 expla
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are co
The magnetic contribution of the Co3+ ions in Co3BO5 has been investigated using the Co (K-edge) XMCD, dc magnetic susceptibility, and heat capacity measurements. The crystal structure of Co3BO5 single crystal has been solved in detail at the T range
Nuclear inelastic scattering (NIS) spectra were recorded for the spin-crossover complexes STP and ETP (STP = [Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methylg- ethane)](ClO4)2 and ETP = [Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methyl
Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage, for displa