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. 2019 Nov 21;9(65):38137–38147. doi: 10.1039/c9ra01288e

O–H and O–C distances of the model MOF containing NDC linker and sum of the vdW radii of the O, C, and H atoms.

Dicarboxylate linker in the model MOFs Distances at 0.0° B3LYP-D3 (Å) Sum of vdW radiia (Å)
NDC O–Hb O–Cb O–H O–C
1.935 2.714 3.120 3.569
a

The vdW radii are from general AMBER force field (ref. 53).

b

Distance between the O atom of the carboxylate group and the H or C atom which is in the rotational group and closest to the O atom.