Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations

Lars H. Böttger; Aleksandr I. Chumakov; C. Matthias Grunert; Philipp Gütlich; Joachim Kusz; Hauke Paulsen; Ulrich Ponkratz; Ventzislav Rusanov; Alfred X. Trautwein; Juliusz A. Wolny

doi:10.1016/j.cplett.2006.08.004

Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations

Lars H. Böttger, Aleksandr I. Chumakov, C. Matthias Grunert, Philipp Gütlich^*, Joachim Kusz, Hauke Paulsen, Ulrich Ponkratz, Ventzislav Rusanov, Alfred X. Trautwein, Juliusz A. Wolny

^*Corresponding author for this work

Institute of Physics

27 Citations (Scopus)

Abstract

Nuclear inelastic scattering (NIS) spectra of [Fe(ptz)₆](BF₄)₂ (ptz = 1-n-propyl-tetrazole) have been measured for five phases differing in spin state and crystallographic structure. Different spectral patterns have been found for the low-spin and high-spin phases and are described in terms of normal coordinate analysis of the complex molecule. For both low-spin and high-spin phases the conversion from ordered to disordered phase results in splitting of the observed NIS bands. Packing becomes visible in the NIS spectra via coupling of the Fe-N stretching vibrations with those of the terminal n-propyl groups. The DFT-based normal coordinate analysis also reveals the character of Raman markers.

Original language	English
Journal	Chemical Physics Letters
Volume	429
Issue number	1-3
Pages (from-to)	189-193
Number of pages	5
ISSN	0009-2614
DOIs	https://doi.org/10.1016/j.cplett.2006.08.004
Publication status	Published - 29.09.2006

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Böttger, L. H., Chumakov, A. I., Matthias Grunert, C., Gütlich, P., Kusz, J., Paulsen, H., Ponkratz, U., Rusanov, V., Trautwein, A. X., & Wolny, J. A. (2006). Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations. Chemical Physics Letters, 429(1-3), 189-193. https://doi.org/10.1016/j.cplett.2006.08.004

@article{c2fdcefe8898459a9a8bea6f1788cdfa,

title = "Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations",

abstract = "Nuclear inelastic scattering (NIS) spectra of [Fe(ptz)6](BF4)2 (ptz = 1-n-propyl-tetrazole) have been measured for five phases differing in spin state and crystallographic structure. Different spectral patterns have been found for the low-spin and high-spin phases and are described in terms of normal coordinate analysis of the complex molecule. For both low-spin and high-spin phases the conversion from ordered to disordered phase results in splitting of the observed NIS bands. Packing becomes visible in the NIS spectra via coupling of the Fe-N stretching vibrations with those of the terminal n-propyl groups. The DFT-based normal coordinate analysis also reveals the character of Raman markers.",

author = "B{\"o}ttger, {Lars H.} and Chumakov, {Aleksandr I.} and {Matthias Grunert}, C. and Philipp G{\"u}tlich and Joachim Kusz and Hauke Paulsen and Ulrich Ponkratz and Ventzislav Rusanov and Trautwein, {Alfred X.} and Wolny, {Juliusz A.}",

year = "2006",

month = sep,

day = "29",

doi = "10.1016/j.cplett.2006.08.004",

language = "English",

volume = "429",

pages = "189--193",

journal = "Chemical Physics Letters",

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number = "1-3",

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Böttger, LH, Chumakov, AI, Matthias Grunert, C, Gütlich, P, Kusz, J, Paulsen, H, Ponkratz, U, Rusanov, V, Trautwein, AX & Wolny, JA 2006, 'Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations', Chemical Physics Letters, vol. 429, no. 1-3, pp. 189-193. https://doi.org/10.1016/j.cplett.2006.08.004

Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations. / Böttger, Lars H.; Chumakov, Aleksandr I.; Matthias Grunert, C. et al.
In: Chemical Physics Letters, Vol. 429, No. 1-3, 29.09.2006, p. 189-193.

Research output: Journal Articles › Journal articles › Research › peer-review

TY - JOUR

T1 - Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations

AU - Böttger, Lars H.

AU - Chumakov, Aleksandr I.

AU - Matthias Grunert, C.

AU - Gütlich, Philipp

AU - Kusz, Joachim

AU - Paulsen, Hauke

AU - Ponkratz, Ulrich

AU - Rusanov, Ventzislav

AU - Trautwein, Alfred X.

AU - Wolny, Juliusz A.

PY - 2006/9/29

Y1 - 2006/9/29

N2 - Nuclear inelastic scattering (NIS) spectra of [Fe(ptz)6](BF4)2 (ptz = 1-n-propyl-tetrazole) have been measured for five phases differing in spin state and crystallographic structure. Different spectral patterns have been found for the low-spin and high-spin phases and are described in terms of normal coordinate analysis of the complex molecule. For both low-spin and high-spin phases the conversion from ordered to disordered phase results in splitting of the observed NIS bands. Packing becomes visible in the NIS spectra via coupling of the Fe-N stretching vibrations with those of the terminal n-propyl groups. The DFT-based normal coordinate analysis also reveals the character of Raman markers.

AB - Nuclear inelastic scattering (NIS) spectra of [Fe(ptz)6](BF4)2 (ptz = 1-n-propyl-tetrazole) have been measured for five phases differing in spin state and crystallographic structure. Different spectral patterns have been found for the low-spin and high-spin phases and are described in terms of normal coordinate analysis of the complex molecule. For both low-spin and high-spin phases the conversion from ordered to disordered phase results in splitting of the observed NIS bands. Packing becomes visible in the NIS spectra via coupling of the Fe-N stretching vibrations with those of the terminal n-propyl groups. The DFT-based normal coordinate analysis also reveals the character of Raman markers.

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DO - 10.1016/j.cplett.2006.08.004

M3 - Journal articles

AN - SCOPUS:33748532516

SN - 0009-2614

VL - 429

SP - 189

EP - 193

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT calculations

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