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

Autor:	Juliusz A. Wolny, Alfred X. Trautwein, C. Matthias Grunert, Aleksandr I. Chumakov, Ulrich Ponkratz, Hauke Paulsen, Lars H. Böttger, Philipp Gütlich, Joachim Kusz, V. Rusanov
Rok vydání:	2006
Předmět:	Phase transition Spin states Chemistry General Physics and Astronomy Crystal structure Inelastic scattering Spectral line Crystallography symbols.namesake Spin crossover symbols Physics::Chemical Physics Physical and Theoretical Chemistry Spin (physics) Raman spectroscopy
Zdroj:	Chemical Physics Letters. 429:189-193
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2006.08.004
Popis:	Nuclear inelastic scattering (NIS) spectra of [Fe(ptz) 6 ](BF 4 ) 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::92a35e65dac17da1799eca18edfc166c https://doi.org/10.1016/j.cplett.2006.08.004 Zobrazit plný text záznamu Full Text from ScienceDirect