Autor según el artículo: Broer, R. Havenith, R.W.A. De Graaf, C. Sousa, C. Rudavskyi, A.

Versión del articulo depositado: info:eu-repo/semantics/publishedVersion

Enlace a la fuente original: http://scitation.aip.org/content/aip/journal/jcp/140/18/10.1063/1.4875695

Departamento: Química Física i Inorgànica

DOI del artículo: 10.1063/1.4875695

Resumen: 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.

Entidad: Universitat Rovira i Virgili.

Año de publicación de la revista: 2014

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

Palabra clave otro idioma: Spin-crossover phenomena Highly correlated Entropy variation Energy differences Physics Computational approach

ISSN: 0021-9606

Volumen de revista: 140