“…For binding calculations, N,N-dimethylacetamide, N-methylurea, and N,N -dimethylurea were employed as the small molecular analogues in place of the solid polymeric adsorbents PMVBA and PMVBU. Previous studies indicated that the amide groups of N,N-dimethylacetamide, N-methylurea, and N,N -dimethylurea can provide reasonable analogues to the hydrogen bonding acceptors for PMVBA and PMVBU [1,17,18]. The hydrogen bonding bond length, bond angle, dihedral angel of the plane between the molecular analogue and phenol, and bond energy were determined from the optimized structures of the admixture.…”