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The role of the two principal metal-organic framework (MOF) components, the inorganic connector and the organic linker (see scheme), is studied at DFT and ab initio (HF and MP2) levels. We prove that electrostatic interactions (polar MOF connector with induced dipole on H2) have a negligible contribution to the interaction energy, but many sites show appreciable London dispersion attraction to H2 (3–5 kJ mol−1).
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Kuc et al. (2008) studied this question.
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