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Title: Computational approach to the study of thermal spin crossover phenomena

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, T{sub 1/2}, is estimated for different compounds.
Authors:
;  [1] ;  [2] ;  [1] ;  [3] ;  [4] ;  [1] ;  [5]
  1. Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands)
  2. Departament de Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona, C/ Martí i Franquès 1, 08028 Barcelona (Spain)
  3. (ICREA), Passeig Lluís Companys 23, 08010 Barcelona (Spain)
  4. (Spain)
  5. (S3), B-9000 Gent (Belgium)
Publication Date:
OSTI Identifier:
22252826
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; ENTROPY; HIGH SPIN STATES; LIGANDS; SPIN; TRANSITION TEMPERATURE