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doi: 10.1063/1.4875695
pmid: 24832281
The key parameters associated to the thermally induced spin crossover process have been calculated for a series of Fe(II) complexes with mono-, bi-, and tridentate ligands. Combination of density functional theory calculations for the geometries and for normal vibrational modes, and highly correlated wave function methods for the energies, allows us to accurately compute the entropy variation associated to the spin transition and the zero-point corrected energy difference between the low- and high-spin states. From these values, the transition temperature, T1/2, is estimated for different compounds.
Entropy, COMPLEX FE(PHEN)(2)(NCS)(2), ELECTRONIC-STRUCTURE CALCULATIONS, DENSITY-FUNCTIONAL THEORY, RAMAN-SPECTROSCOPY, Simulació per ordinador, Termodinàmica, CRYSTAL-STRUCTURE, Spin (Física nuclear), ZETA VALENCE QUALITY, BASIS-SETS, 0021-9606, STATE ENERGETICS, Transition metals, Metalls de transició, Computer simulation, IRON(III) COMPOUNDS, Chemistry, Entropia, Nuclear spin, PERTURBATION-THEORY, Thermodynamics
Entropy, COMPLEX FE(PHEN)(2)(NCS)(2), ELECTRONIC-STRUCTURE CALCULATIONS, DENSITY-FUNCTIONAL THEORY, RAMAN-SPECTROSCOPY, Simulació per ordinador, Termodinàmica, CRYSTAL-STRUCTURE, Spin (Física nuclear), ZETA VALENCE QUALITY, BASIS-SETS, 0021-9606, STATE ENERGETICS, Transition metals, Metalls de transició, Computer simulation, IRON(III) COMPOUNDS, Chemistry, Entropia, Nuclear spin, PERTURBATION-THEORY, Thermodynamics
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