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Comptes Rendus Chimie
Volume 8, n° 8
pages 1286-1297 (août 2005)
Doi : 10.1016/j.crci.2004.11.009
Received : 29 June 2004 ;  accepted : 5 November 2004
Charge transfer salts containing a paramagnetic cyano-complex and iodine substituted organic donor involving -I(donor) ···N(anion) -interactions

Lahcène Ouahab a, , Fatima Setifi a, Stéphane Golhen a, Tatsuro Imakubo b, Rodrigue Lescouëzec c, Francesc Lloret c, Miguel Julve c, Roman Świetlik d
a Laboratoire de chimie du solide et inorganique moléculaire, UMR 6511 CNRS-université de Rennes-1, Institut de chimie de Rennes, campus de Beaulieu, 35042 Rennes cedex, France 
b Imakubo Initiative Research Unit, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan 
c Departament de Química Inorgànica/Instituto de Ciencia Molecular, Facultat de Química de la Universitat de València, Dr. Moliner 50, 46100 Burjassot, València, Spain 
d Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań, Poland 

*Corresponding author. Fax: +33 2 23 23 52 64.

The preparation, crystal structures, EHT band calculation and optical properties of two new charge transfer salts, namely (DIET)2 [Fe(bpca)(CN)3 ] (1) and (DIEDO)2 [Fe(bpca)(CN)3 ] (2), where bpca=bis(2-pyridylcarbonyl)amide anion, DIET=diiodoethylenedithotetrathiavalene and DIEDO=diiodoethylenedioxotetrathiavalene are reported. The magnetic properties of 2 and those of the low-spin iron(III) precursor of formula (PPh4 )[Fe(bpca)(CN)3 ]·H2 O (3) were also investigated in the temperature range 1.9-205 K. Crystal data; (1): monoclinic P 21 , a =8.8238(2)Å, b =13.2891(3) Å, c =18.5042(5) Å, β = 91.115(1)°, Z =2, R =0.0710 for 7021 independent reflections with I >2 σ (I ) and (2): Monoclinic P 21 /c , a =8.6870(1) Å, b =12.6122(2) Å, c =36.0277(11) Å, β =90.380(5)°, Z =4, R =0.0602 for 4633 independent reflections with I >2σ (I ). The crystal structures for both compounds consist of alternating organic and inorganic layers. Compounds 1 and 2 exhibit semiconductive behavior. Simple tight-binding band calculations indicate quasi one- (1) and two-dimensional (2) electronic band structures. The magnetic properties of 2 compared to that of the low-spin iron(III) precursor 3 (which was used as a blank) reveal the occurrence of a relative large antiferromagnetic interaction between the DIEDO radical units, however, below 30 K, the magnetic behavior of 2 is indistinguishable from 3. To cite this article: L Ouahab et al., C. R. Chimie 8 (2005).

The full text of this article is available in PDF format.

Nous décrivons la synthèse, les études structurales, les calculs de bandes et les propriétés optiques de deux nouveaux sels à transfert de charges (DIET)2 [Fe(bpca)(CN)3 ] (1) et (DIEDO)2 [Fe(bpca)(CN)3 ] (2) avec bpca l'anion bis(2-pyridylcarbonyl)amide, DIET=diiodoéthylènedithotétrathiavalène et DIEDO=diiodoéthylènedioxotétrathiavalène. Les études magnétiques entre 1,9 et 205 K de 2 et du précurseur ferrique à bas spin (PPh4 )[Fe(bpca)(CN)3 ]·H2 O (3) sont également présentées. Données cristallographiques (1): monoclinique P 21 , a =8,8238(2)Å, b =13,2891(3) Å, c =18,5042(5) Å, β = 91,115(1)°, Z =2, R =0,0710 pour 7021 réflexions indépendantes avec I >2 σ (I ) et (2) : Monoclinique P 21 /c , a =8,6870(1) Å, b =12,6122(2) Å, c =36,0277(11) Å, β =90,380(5), Z =4, R =0,0602 pour 4633 réflexions indépendantes avec I >2σ (I ). La structure cristalline de chaque composé montre une alternance de couches organique et inorganique. Chacun a un comportement semi-conducteur. Les calculs montrent une structure de bande quasi-monodimensionnelle pour 1 et bidimensionnelle pour 2. La comparaison des propriétés magnétiques de 2 et du précurseur ferrique bas spin utilisé comme référence montre une interaction antiferromagnétique forte entre les radicaux DIEDO, bien que, en dessous de 30 K, les deux comportements des deux matériaux soient identiques. Pour citer cet article: L Ouahab et al., C. R. Chimie 8 (2005).

The full text of this article is available in PDF format.

Keywords : Iodine substituted donor, Magnetic, IR and Raman spectroscopy, X-ray analysis, π-d Systems

Mots clés : Donneurs iodés, Magnétisme, Spectroscopie IR et Raman, Analyse RX, Systèmes π-d

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