Regensburg 2010 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Poster: Nuclear Magnetic Resonance - Frontiers and Applications

CPP 15.4: Poster

Monday, March 22, 2010, 16:30–18:00, Poster C

Modeling NMR and EPR Parameters in the Metal-Organic Framework Cu3(BTC)2 — •Nina Vankova and Thomas Heine — Jacobs University Bremen, School of Engineering and Science, Bremen, Germany

In the last decade metal-organic frameworks (MOF) have been the subject of intensive research activity due to their tunable porous structure promoting interesting properties and applications. A very powerful tool for characterization of the complex chemical and electronic structure of these nanoporous materials is magnetic resonance spectroscopy. The interpretative and analytical power of the applied NMR and EPR experimental techniques can be significantly enhanced by supplying a reliable theoretical treatment of the underlying spectroscopic parameters.

We report on the application of density functional theory (DFT) for computing the magnetic resonance properties of Cu3(BTC)2(H2O)3 (BTC = benzene 1,3,5-tricarboxylate). The ADF 2008 code with Slater basis sets incorporating relativistic corrections has been used for geometry optimization of the MOF building block. We have performed gas phase calculations modeling both the ground singlet and the excited triple state of the Cu(II) ions from the paddle-wheel unit. The nuclear shielding tensors of C and H forming the BTC linkers, as well as the ESR g- and A-tensors of the Cu(II) ions in the paddle-wheel have been calculated and compared to experimental results from the literature.