The interest in calixarenes has been related to their ability as receptors for neutral molecules.In the present paper,molecular mechanics and molecular dynamics simulations were used to investigate the molecular recognition of bis(amidopyridine)-linked calix\arene and a series of aliphatic dicarboxylic acids.The computational results indicate that multiple hydrogen bonds were formed between the amide of host molecule and dicarboxylic acids guest molecules with different chain lengths,the binding capacity increased with the chain length increasing.The further study results show that average binding energy obtained by molecular dynamic simulation can be in agreement with the experimental binding constants.Meanwhile,the binding energy,which was calculated from the stable conformation gained by dynamic simulation in vacuum and in solution,agrees with the result of the experiment as well.
Synthesis and crystal structure of the title molecule was reported here. The crystal is monoclinic, belonging to space group P21/n, with unit cell parameters a = 0. 786 1 (3)nm, b=0. 580 9(2) nm, c=3. 272 9(6) nm, β=93. 25°, V=1. 492(1) nm3, D.=1. 568 g/cm3, μ=2. 441 cm-1, F(0 0 0) =728 for 1 084 reflections. R=0. 046, R.=0. 046. Molecular structure was discussed. There are three different planes in the molecule, with a conjugated system in each. The conformation difference between this molecule and other sulfonylure a molecule which has a different bioactivity was compared.
