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

^*Korrespondierende/r Autor/-in für diese Arbeit

Institut für Physik

27 Zitate (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.

Originalsprache	Englisch
Zeitschrift	Chemical Physics Letters
Jahrgang	429
Ausgabenummer	1-3
Seiten (von - bis)	189-193
Seitenumfang	5
ISSN	0009-2614
DOIs	https://doi.org/10.1016/j.cplett.2006.08.004
Publikationsstatus	Veröffentlicht - 29.09.2006

UN SDGs

Dieser Output leistet einen Beitrag zu folgendem(n) Ziel(en) für nachhaltige Entwicklung

Dokumente

10.1016/j.cplett.2006.08.004

Weitere Links

Link to publication in Scopus

Zitieren

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",

issn = "0009-2614",

number = "1-3",

}

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, Jg. 429, Nr. 1-3, S. 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, Jahrgang 429, Nr. 1-3, 29.09.2006, S. 189-193.

Publikation: Beiträge in Fachzeitschriften › Zeitschriftenaufsätze › Forschung › Begutachtung

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.

UR - http://www.scopus.com/inward/record.url?scp=33748532516&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2006.08.004

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

Abstract

UN SDGs

Dokumente

Weitere Links

Fingerprint

Zitieren