Figure 4.

DFT structures of e-2-OH–Mg₂(dobpdc) featuring oxygen- and nitrogen-bound e-2-OH. The N-bound structure is more favorable than the O-bound structure by only 1.5 kJ/mol (within computational error), suggesting that the binding mode is dynamic. These calculations were repeated for all alcoholamines and it was found that, apart from e-2-OH–Mg₂(dobpdc), all activated materials feature alcoholamines preferentially bound through oxygen, due to steric bulk of the amine substituent. Grey, red, white, blue, and green spheres represent C, O, H, N, and Mg atoms, respectively.