The novel linear,circular,hooped,and helical molecules based on oligo[8]thiophene were theoretically studied for the applications of charge transfer devices.To investigate the influence of topology for oligo[8]thiophene derivatives,the geometry structures,frontier molecular orbital(FMO) energies,charge transport properties,and stability property were predicted by density functional theory methods.The calculated results reported herein show that the oligo[8]thiophene derivative with linear structure has smaller energy gap,and fused oligo[8]thiophene derivative with circular structure has the smallest reorganization energy among the designed molecules.We have also studied the stability properties of the designed molecules,and oligo[8]thiophene derivatives are more stable than the fused oligo[8]thiophene derivatives.
Recently, the investigation of novel molecularly imprinted polymers(MIPs) has attracted a lot of interest and becomes a fascinating field. The phenobarbital(PHN) was taken as an imprinted molecule and the 2-vinyl-4,6-diamino-1,3,5-triazine(VDAT) was considered as a functional monomer in this study. The geometry optimization, natural bond orbital(NBO) charge, and molecular electrostatic potential(MEP) of PHN and VDAT were studied at the M062 X level belonging to one of the hybrid density functional theories. Furthermore, we discussed the bonding conditions of PHN molecular imprinted polymers(PHN-MIPs) via the hydrogen bond length and atoms in molecules(AIM) theory. The rebinding property of PHN-MIPs was also researched. The results of MEP and NBO charge analysis were coincident. The stability property was excellent when the ratio of PHN and VDAT was 1:4. Except the classic hydrogen bonds, non-classical hydrogen bonds also existed in the imprinted polymers. By simulating the rebinding energies between the pentobarbital(PNT), barbital(BAR), and PHN-MIPs after the elution of PHN, the rebinding property of PHN-MIPs to PHN was excellent when PNT and BAR existed all at once. This research can provide theoretical reference for the synthesis and characterization of novel PHN-MIPs.
