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Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

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1865-7117
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Volume 65, Issue 5

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Ab initio Molecular and Solid-state Studies of the Spin Crossover System [Fe(phen)2(NCS)2]

Samir F. Matar
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  • CNRS, Université de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, 33600 Pessac, France
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/ Jean-François Létard
  • CNRS, Université de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, 33600 Pessac, France
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Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/znb-2010-0505

Ab initio computations are reported for both the isolated molecule and the extended solid within the density functional theory to assess the electronic structure and derived physical properties of [Fe(phen)2(NCS)2] inwhich FeII is characterized by either one of two spin states, i. e. high spin (HS, t2g4eg2) and low spin (LS, t2g6eg0). For molecular HS and LS configurations, the characteristic IR and Raman spectra have been computed with vibrational frequencies magnitudes and their assignments in relative agreement with the experiment. For the extended solid, the equilibrium total energies reproduce the correct LS ground state. From the calculated equations of state for the two forms, a pressure-induced HS→LS transition is proposed.

Graphical Abstract

Ab initio Molecular and Solid-state Studies of the Spin Crossover System [Fe(phen)2(NCS)2]

Ab initio Molecular and Solid-state Studies of the Spin Crossover System [Fe(phen)2(NCS)2]

Keywords: Spin Crossover; DFT; Inorganic Complexes; Raman; IR; Equation of State

About the article

Received: 2010-01-22

Published Online: 2014-06-02

Published in Print: 2010-05-01


Citation Information: Zeitschrift für Naturforschung B, Volume 65, Issue 5, Pages 565–570, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-2010-0505.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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Lars Kreutzburg, Christian Hübner, and Hauke Paulsen
Materials, 2017, Volume 10, Number 2, Page 172
[3]
Samir Matar, Philippe Guionneau, and Guillaume Chastanet
International Journal of Molecular Sciences, 2015, Volume 16, Number 2, Page 4007
[4]
Hauke Paulsen, Volker Schünemann, and Juliusz A. Wolny
European Journal of Inorganic Chemistry, 2013, Volume 2013, Number 5-6, Page 628
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