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The experimentally synthesized SALEM-2 is an approximate Zn(im)2 polymorph, where only 85% of the mim linkers within ZIF-8 have undergone solvent-assisted exchange. In this theoretical work, we considered the pure Zn(im)2 polymorph isostructural to ZIF-8 (i.e. with SOD topology)
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49
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0037439981
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The values of the dipole moments of mim, ica and nim differ slightly from the values given in ref. 44, probably due to the choice of reference point in the calculation of these nonneutral molecules: we chose the center of mass as reference, while ref. 44 does not indicate which reference was chosen
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