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

被引：28

作者：

Boettger, Lars H.

Chumakov, Aleksandr I.

Grunert, C. Matthias

Guetlich, Philipp ^{[1
]}

Kusz, Joachim

Paulsen, Hauke

Ponkratz, Ulrich

Rusanov, Ventzislav

Trautwein, Alfred X.

Wolny, Juliusz A.

机构：

[1] Johannes Gutenberg Univ Mainz, Inst Anorgan Chem & Analyt Chem, D-55099 Mainz, Germany

[2] Med Univ Lubeck, Inst Phys, D-23538 Lubeck, Germany

[3] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[4] Silesian Univ, Inst Phys, PL-40007 Katowice, Poland

[5] Univ Sofia, Dept Atom Phys, BU-1126 Sofia, Bulgaria

[6] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 429卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.08.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：189 / 193

页数：5

共 24 条

[1] A fast, convenient, X-ray detector [J].