Under the method of density functional theory, the geometry structures, values of energy and population analysis of the combo of crown tetraalanylpeptide （C4-AIa） with ions （Xn） are calculated, based on the founda...Under the method of density functional theory, the geometry structures, values of energy and population analysis of the combo of crown tetraalanylpeptide （C4-AIa） with ions （Xn） are calculated, based on the foundation of former studies. It was found that the coronary structure changed little whether in C4-Ala or C4-Ala-Xn, and the electrons transferred between C4-Ala and Xn at the mean time. There were coordinate bonds between Xn＋ and the nitrogen from -NH-, hydrogen bonds between Xa and the hydrogen from -NH-, and they became weaker when the radii of ions turned larger. Besides, the values of the single point bonding energy fluctuated gradually as a shape of saddle, but cations and anions located in opposite directions of the center of coronary structure when reach minimum, respectively.展开更多
文摘Under the method of density functional theory, the geometry structures, values of energy and population analysis of the combo of crown tetraalanylpeptide （C4-AIa） with ions （Xn） are calculated, based on the foundation of former studies. It was found that the coronary structure changed little whether in C4-Ala or C4-Ala-Xn, and the electrons transferred between C4-Ala and Xn at the mean time. There were coordinate bonds between Xn＋ and the nitrogen from -NH-, hydrogen bonds between Xa and the hydrogen from -NH-, and they became weaker when the radii of ions turned larger. Besides, the values of the single point bonding energy fluctuated gradually as a shape of saddle, but cations and anions located in opposite directions of the center of coronary structure when reach minimum, respectively.
