A Theoretical Study on the Interaction of Crown Tetraalanylpeptide with NO3- and SO4/2-

作     者：Hongtao Song Wei Huang You An 

作者机构：Institute of Nuclear Physics and Chemistry China Academy of Engineering Physics Mianyang 621900 China 

出 版 物：《Journal of Chemistry and Chemical Engineering》 (化学与化工（英文版）)

年 卷 期：2013年第7卷第8期

页      面：693-697页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 082304[工学-载运工具运用工程] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 080204[工学-车辆工程] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0802[工学-机械工程] 0823[工学-交通运输工程] 

主　　题：DFT (density functional theory) crown tetraalanylpeptide interaction NO3- SO4/2-. 

摘      要：Crown peptide is a kind of special conformation found on the homodetic cyclopeptide, regular array about the main chain containing imido groups, and the monolithic conformation presents coronary analogy to crown ether. There are high symmetrical ionophores belonging to Cn point group. The channels or apertures can form easily for recognizing certain ion or molecular, and also the function of intending dual-recognition and the ability for transporting as ionophores can be possessed. Under the method of density functional theory, the geometry structures, values energy and population analysis of the combo of crown tetraalanylpeptide （C4-Ala） with NO3- and SO4/2- are calculated, based on the foundation of former studies. Compared with the structure of C4-AIa without NO3- and SO4/2- it is found that the coronary shape changes little in the complex of C4-Ala-YOm/n-, and the electrons transfer between C4-AIa and YOm/n- at the mean time. There are hydrogen bond between oxygen of YOm/n- and the hydrogen from imine groups of C4-AIa, and they become weaker when the average charge density lessens.