Theoretical Study on the Structures and Properties of Phenobarbital Imprinted Polymers  

作　　者：苏婷婷 刘俊渤 唐珊珊 常海波 靳瑞发 

机构地区：[1]College of Resources and Environment, Jilin Agricultural University [2]Department of Chemistry, Chifeng University

出　　处：《Chinese Journal of Structural Chemistry》2014年第10期1421-1430,共10页结构化学（英文）

基　　金：Supported by the Natural Science Foundation of Jilin Province(No.201215180);the Science and Technology Developmental Plan of Jilin Province(No.20130206099SF);the Science and Technology Research Projects for Education Department of Jilin Province(No.201359);the National Natural Science Foundation of China(No.21302062)

摘　　要：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.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.

关 键 词：PHENOBARBITAL 2-vinyl-4 6-diamino-1 3 5-triazine molecular imprinting computer simulation hydrogen bonds 

分 类 号：O631.1[理学—高分子化学]