【作者】 陈雪松； 黄志凌； 解菊；

【Author】 Xuesong Chen;Zhiling Huang;Ju Xie;School of Chemistry and Chemical Engineering,Yangzhou University;

【机构】 扬州大学化学化工学院；

【摘要】 卟啉衍生物广泛用于光敏材料、催化、分子识别、仿生医学等领域。本工作运用量子力学及分子动力学的模拟计算,以锌卟啉为母体构建其衍生物5,10,15,20-(2-酰胺基四苯基)锌卟啉简称(Zn-ATPP),研究其与Cl-、CH3COO-、H2PO4-等一些酸根阴离子的识别作用。结果发现,锌金属对卟啉的平面主体起到了很好的骨架支撑作用,与阴离子作用时苯基上的取代基可形成锥式空腔,通过弱相互作用及底部金属效应形成稳定的包合体。另外从包合能量的稳定上看CH3COO->H2PO4->Cl-,结合结构分析可知其空腔结构较大,对大分子构型具有较好的包合效果,亲氧基团也具有很好的识别效应。更多还原

【Abstract】 Porphyrin derivatives are widely used in photosensitive materials, catalysis, molecular recognition, bionic medical fields. In this work, the anionic recognition of Cl-, CH3COO-, H2PO4-by 5,10,15,20-(2- amide tetraphenyl) porphyrin(Zn-ATPP) were carried out using quantum chemical calculation and molecular dynamic simulation. The results indicated that znic atom plays an important role in keepping the molecular structure, and four amide tetraphenyl substituents can form a conelike cavity in which an anion be included. The anionic rercognition ability of Zn-ATPP is CH3COO- > H2PO4- > Cl- with hydrogen-bond and metal coordination as interaction forces.更多还原