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Theoretical and experimental investigation of novel iron(II)-based spin crossover compounds by Inga Respondek; Lena Bressel; Peter Saalfrank; Holger Kämpf; Andreas Grohmann is a Physics and Astronomy article available to read on EtoBox.

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Two novel spin crossover (SCO) compounds, namely [Fe(INMe)(pyN 4 )]Br 2 , and [Fe(IMMe)(pyN 4 )](OTf) 2 , where pyN 4 = 2,6-Bis(1 0 ,3 0 -diamino-2 0 methyl-prop-2 0 yl)pyridine, INMe = isonicotinic acid methyl ester, IMMe = N-methyl-imidazole, and OTf = triflate, are characterized here both from experimental and theoretical viewpoints. In particular, we apply various density functionals and basis sets to obtain optimized geometries for low-(LS) and high-spin (HS) states, vibrational spectra, LS-HS splittings, and temperaturedependent UV/vis spectra. While geometries and spectra are in good agreement with experimental data, the well-known spin pairing problem makes it difficult to compute accurate LS-HS splitting energies and enthalpies. Based on TD-DFT calculations, the capacity of the compounds for use as reversibly photo-switchable molecules is discussed.

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Author

Inga Respondek; Lena Bressel; Peter Saalfrank; Holger Kämpf; Andreas Grohmann

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2008

Language

EN

Field

Physics and Astronomy (Physical Sciences)