Computer simulation on recognition of Chiral hexahelicenes

Molecular interactions are the key to understanding the structure and prope rties of materials. Also, it is critical of chiral recognition, Since the m olecular interactions at play in chiral discrimination is difficult to inve stigate under traditional experiment conditions. We have undertaken a compu ter experiment of van der Waals interaction between chiral molecules and a polymer, which works for chiral separation. Building molecular models, choo sing proper force field and Monte Carlo method, we have calculated the diff erence of interaction energy between isotactic poly-(triphenylmethyl methac rylate) and (+)-hexahelicene or (-)-hexahelicene. It is finally found about 1.379 4 kJ/mol between the polymer and the two chiral hexahelicenes. Reaso nably, this difference is regardd as the main reason which induced chiral s eparation. Furthermore, we compared the results from computer smulation wit h that from experiment. It can be seen that some details during chiral sepa ration process, such as trailing effect, can also be predicted ? and be con sistent with the experiment results. Finally, the effective structureal cha racteristics of the recognition site are pointed out.