基于密度泛函理论研究了偶氮染料酸性媒介黄GG插层水滑石(MY10-LDHs)的超分子结构,在B3LYP/6-31G(d,p)的计算水平上分别优化得到顺式和反式酸性媒介黄GG分子和镁铝铝水滑石层板最小结构单元的平衡态构型,并将前者结果与B3PW91/6-31G(d,p)的计算值进行比较,2种方法得到的结构相接近且反式MY10较稳定。通过计算MY10阴离子和层板的前线轨道表明MY10阴离子中的羧基和磺酸根易于与层板的直立羟基相结合形成插层结构。最后优化得到了2种MY10-LDHs主-客体插层结构。结果表明,主体MY10阴离子与客体LDHs层板间存在氢键作用,MY10阴离子以倾斜的方式与水滑石层板相结合,与实验结果相一致。 Based on the density functional theory (DFT), the supramolecular structures of azo dye-mediated yellow-GG intercalated hydrotalcites (MY10-LDHs) were studied. The cis- and trans-groups were optimized at B3LYP / 6-31G (d, p) And the equilibrium structure of the smallest structural units of Mg-Al-Al-Mg-Al-Al hydrotalcites was compared with those of B3PW91 / 6-31G (d, p). The results of the two methods Close and trans MY10 is more stable. By calculating the frontier orbital of the MY10 anion and the lamellae, it is shown that the carboxyl and sulfonate groups in the MY10 anion tend to combine with the upright hydroxyl groups of the lamellae to form intercalated structures. Finally, two MY10-LDHs host-guest intercalation structures were obtained. The results showed that there was a hydrogen bond between the host MY10 anion and the guest LDHs laminate, and the MY10 anion was combined with the hydrotalcite laminate in a skewed manner, consistent with the experimental results.