Na^+-丙氨酸二肽络合离子结构的密度泛函理论研究  

Density Functional Theory Study on the Structures of Na^+-Alanine Dipeptide Ion-complexes

作　　者：乔龙光[1] 樊建芬[1] 杨春红[1] 

机构地区：[1]苏州大学化学化工学院,苏州215123

出　　处：《化学学报》2007年第17期1751-1756,共6页Acta Chimica Sinica

摘　　要：运用密度泛函理论B3LYP方法在6-311++G**基组水平下研究了Na+与丙氨酸二肽(AD)分子结合形成的6种Na+-AD络合离子,其中包括2种双齿结构和4种单齿结构.考察了6种Na+-AD络合离子的相对稳定性,分析了丙氨酸二肽分子与Na+作用过程中分子骨架Ramachandran角φ和Ψ以及分子内氢键的变化.The combination of Na^＋ with alanine dipeptide （AD） in gas phase has been studied using density functional theory at the level of B3LYP/6-311＋＋G＊＊, and six Na^＋-AD complexes were obtained, including two bidentate and four monodentate ones. Their total energies and chemical hardnesses have been computed, revealing the relative stabilities of these complexes. The influences of the inclusion of Na^＋ on Ramachandran angles （ Фand ψ and the H-bonds in AD molecules have been discussed in the work.

关 键 词：B3LYP 丙氨酸二肽 NA^+ 构型 离子配合物 

分 类 号：O621.13[理学—有机化学]