Acentric, [Er2(dms)3(H2O)4], and Centrosymmetric, [Er2(dms)3(H2O)], Frameworks Obtained by Tuning the Synthesis Conditions: Structural Discussion, Theoretical Calculations and Heterogeneous Catalysis

M. C. BERNINI; V.A. DE LA PEÑA; N. SNEJKO; E. GUTIERREZ-PUEBLA; E. V. BRUSAU; G. E. NARDA; M. A. MONGE

Oviedo, España

Congreso; 2nd Meeting of the Italian and Spanish Crystallographic Associations.; 2010

GE3C, Associazione Italiana di Cristalografia, Universidad de Oviedo.

As it is known, the synthesis conditions are very important to obtain a certain compound. The variation of temperature and time of reaction allows us to investigate the possibility of a thermodynamic or kinetic control on the formation of a specific phase. This aspect has been widely studied in the organic synthesis field, but in the case of MOFs, few combined experimental and computational studies have been performed in order to study this matter1,2, and thus, further research is needed. Continuing our research on rare earth MOFs, this work is addressed toward the use of the flexible, acentric substituted succinate ligand, namely 2,2-dimethylsuccinic acid (dms). The flexibility of the ligand is a key factor in the structure development, that is associated with the type and degree of interpenetration of the networks, also having incidence in the tendency of crystallization in non-centrosymmetric space groups.  Here we report two different frameworks based on erbium(III) ion and dms ligand: a chiral 2D-layered MOF and a centrosymmetric 2D-mixed organic-inorganic layered MOF, both obtained under different hydrothermal conditions. Furthermore, we have performed theoretical calculations in order to confirm the kinetic and thermodynamic control operating in the formation of these phases. Finally, we have tested the catalytic activity of both compounds in oxidation of methylsulfanylbenzene using the environmentally friendly H2O2 oxidant agent3.