of a multidimensional Zn(ii) or Cd(ii) cluster-based coordination polymer of bna is expected to be similar to that of a simpler, structurally similar multinuclear complex of na. Indeed,the DFT calculations of the neutral H2 bna and Hna, as well
as their Cd(ii) complexes ([Cd2 (bna)2 (H2 O)6 ] (Fig. 5a) and
the hypothetical [Cd(na)2 (H2 O)3 ]), based on the experimental geometries, further show that either the HOMO–LUMO gap or the HOMO/LUMO compositions (Fig. 6) of H2 bna or [Cd2 (bna)2 (H2 O)6 ] is favorably compared with that of Hna or
the hypothetical mononuclear [Cd(na)2 (H2 O)3 ], respectively.