The interaction between molecular hydrogen and coordinatively unsaturated metal sites in a series of metal organic frameworks has been investigated through use of CCSD(T) ab initio calculations.  The variation in the hydrogen-metal interaction for different metals has been further characterized through use of symmetry adapted perturbation theory.  We find that the change in binding energy among the studied metals results not from alteration of a single interaction component, but from the variation of several interaction components. The results of these calculations provide a useful benchmark for other theoretical methods.

Noncovalent hydrogen-metal interactions in metal organic frameworks

245th National Meeting (2013)

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