Synthesis, Crystal Structure and Porosity Estimation of Hydrated Erbium Terephthalate Coordination Polymers.

N. Barrier (1, 2) , Carole Daiguebonne (2) , Yves Gérault (2) , Olivier Guillou (2) , Nicolas Kerbellec (2) , A. Deluzet (2)

1 CRISMAT - Laboratoire de cristallographie et sciences des matériaux
2 MICDR - Sciences Chimiques de Rennes / Matériaux Inorganiques: Chimie Douce et Réactivité

The reaction of Er3+ ion with poly-carboxylate ligands in gel media leads to coordination polymers exhibiting various structural types and various dimensionality. Five Er3+ / 1,4-benzenedicarboxylate based coordination polymers have been obtained in such conditions. Four out of five are new. Their crystal structures are reported and compared herein. The compound (1-), namely Er2Ter3(H2O)6, where H2Ter symbolizes the terephtalic acid, crystallizes in the space group (N°2) with a=7.8373(10)Å, b=9.5854(2)Å, c=10.6931(2)Å, a=68.7770(8)°, b=70.8710(8)°, g=75.3330(12)°. It has already been reported elsewhere. The last four compounds are new. The compound (2-), namely Er2Ter3(H2O)6,2H2O crystallizes in the space group (N°14) with a=6.7429(2)Å, b=22.4913(7)Å, c=9.6575(3)Å, b=91.6400(18)°. The compound (3-), namely Er2Ter3(H2O)8,2H2O crystallizes in the space group (N°2) with a=7.5391(2)Å, b=10.0533(3)Å, c=10.4578(3)Å, a=87.7870(10)°, b=82.5510(11)°, g=86.2800(16)°. The compound (4-), namely Er2Ter3(H2O)6,2H2O crystallizes in the space group (N°15) with a=38.5123(13)Å, b=11.1241(4)Å, c=7.0122(2)Å, b=98.634(2)°. The compound (5-), namely Er2Ter3(H2O)6,H2O crystallizes in the space group (N°2) with a=6.8776(10)Å, b=11.0420(2)Å, c=18.5675(3)Å, a=84.7240(6)°, b=81.8380(6)°, g=84.1770(8)°. A computational method has also been developed in order to evaluate the potential porosity of coordination polymers. This method is described then applied to the different Er2Ter3(H2O)n coordination polymers previously described.

Domaines: Chimie inorganique

N. Barrier, Carole Daiguebonne, Yves Gérault, Olivier Guillou, Nicolas Kerbellec, et al.. Synthesis, Crystal Structure and Porosity Estimation of Hydrated Erbium Terephthalate Coordination Polymers.. Inorganic Chemistry, 2006, 45 (14), pp.5399-5406. ⟨10.1021/ic060241t⟩. ⟨hal-00525639⟩