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. 2015 Jul 29;1(5):252–260. doi: 10.1021/acscentsci.5b00247

Figure 3.

Figure 3

(A) Cluster 1 (left) and cluster 2 (right) of the two Zn4(μ4-O)(1,4-benzenedicarboxylate)3 units employed for the simulation as they appear at time = 0 ps. Carbonyl oxygen atoms from DMF solvent are depicted in yellow. (B) Coordination number for individual Zn sites (Zn1 through Zn8) along the BOMD 25 ps simulation. Light blue denotes a coordination number of 4, dark blue 5, and red 6. The total number of DMF molecules bound to any of the eight Zn sites, Zn1 through Zn8, is shown at the top on a spectrum from zero to two, denoted by white to black, respectively.