Nuclear inelastic scattering studies on a dinuclear iron(II) spin crossover complex

Autor:	Hans-Jörg Krüger, Isabelle Faus, Markus Schmitz, S. Rackwitz, Kai Schlage, Hans-Christian Wille, Volker Schünemann, Juliusz A. Wolny, Harald Kelm
Rok vydání:	2013
Předmět:	Nuclear and High Energy Physics Condensed matter physics Chemistry Spin crossover Condensed Matter::Strongly Correlated Electrons Density functional theory Physical and Theoretical Chemistry Inelastic scattering Condensed Matter Physics Atomic and Molecular Physics and Optics Basis set Spin-½
Zdroj:	Hyperfine Interactions. 226:211-216
ISSN:	1572-9540 0304-3843
Popis:	The vibrational properties of the (high-spin)-(high-spin) and the (high-spin)- (low-spin) states of the dinuclear Fe(II) spin crossover complex[{Fe(L-N4Me2)}2(BiBzIm)](ClO4)2·2EtCN1 have been studied by means of nuclear inelastic scattering. At a temperature of 80 K typical low spin marker bands are detected in the region around 400 cm‒1, these bands almost completely disappear after increasing temperature to 190 K. Corresponding density functional theory calculations using the functional B3LYP* and the basis set CEP-31G reproduce the experimental data and thus allow a deeper understanding of the vibrational properties of dinuclear Fe(II) spin crossover complexes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::48a3dca8b6d6a102809275f2e6c3a5fd https://doi.org/10.1007/s10751-013-0942-2 Zobrazit plný text záznamu Full text from SpringerLink