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
收藏
页码：189 / 193
页数：5
相关论文
共 24 条
[11]   THERMAL AND OPTICAL SWITCHING OF IRON(II) COMPLEXES [J].
GUTLICH, P ;
HAUSER, A ;
SPIERING, H .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1994, 33 (20) :2024-2054
[12]   Structural investigations of tetrazole complexes of Iron(II) [J].
Kusz, J ;
Gütlich, P ;
Spiering, H .
SPIN CROSSOVER IN TRANSITION METAL COMPOUNDS II, 2004, 234 :129-153
[13]   X-ray study of the light-induced metastable state of a spin-crossover compound [J].
Kusz, J ;
Spiering, H ;
Gütlich, P .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2000, 33 :201-205
[14]   The deformation tensor ε of the spin transition in the mixed crystal [Fe0.46Zn0.54(ptz)6](BF4)2 [J].
Kusz, J ;
Spiering, H ;
Gütlich, P .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :589-595
[15]   Strcutural analysis of [Fe(ptz)6)](BF4)2 under photo-excitation -: condensation of photo-excited high-spin ions [J].
Moritomo, Y ;
Kato, K ;
Kuriki, A ;
Nakamoto, A ;
Kojima, N ;
Takata, M ;
Sakata, M .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2002, 71 (11) :2609-2612
[16]   Decoupling of the molecular spin-state and the crystallographic phase in the spin-crossover complex [Fe(ptz)6](BF4)2 studied by Raman spectroscopy [J].
Moussa, NO ;
Molnár, G ;
Ducros, X ;
Zwick, A ;
Tayagaki, T ;
Tanaka, K ;
Bousseksou, A .
CHEMICAL PHYSICS LETTERS, 2005, 402 (4-6) :503-509
[17]   Mossbauer studies of coordination compounds using synchrotron radiation [J].
Paulsen, H ;
Schünernann, V ;
Trautwein, AX ;
Winkler, H .
COORDINATION CHEMISTRY REVIEWS, 2005, 249 (1-2) :255-272
[18]   Measurement and simulation of nuclear inelastic-scattering spectra of molecular crystals [J].
Paulsen, H ;
Winkler, H ;
Trautwein, AX ;
Grünsteudel, H ;
Rusanov, V ;
Toftlund, H .
PHYSICAL REVIEW B, 1999, 59 (02) :975-984
[19]   Anisotropic nuclear inelastic scattering of an iron(II) molecular crystal [J].
Paulsen, H ;
Benda, R ;
Herta, C ;
Schünemann, V ;
Chumakov, AI ;
Duelund, L ;
Winkler, H ;
Toftlund, H ;
Trautwein, AX .
PHYSICAL REVIEW LETTERS, 2001, 86 (07) :1351-1354
[20]   Nuclear resonance beamline at ESRF [J].
Ruffer, R ;
Chumakov, AI .
HYPERFINE INTERACTIONS, 1996, 97-8 (1-4) :589-604
123