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Computational approach to the study of thermal spin crossover phenomena

Authors: Rudavskyi, Andrii; Sousa Romero, Carmen; Graaf, Coen de; Havenith, Remco W. A.; Broer, Ria;

Computational approach to the study of thermal spin crossover phenomena

Abstract

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.

Keywords

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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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
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60
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