化学学报 ›› 2007, Vol. 65 ›› Issue (17): 1751-1756. 上一篇    下一篇

研究论文

Na-丙氨酸二肽络合离子结构的密度泛函理论研究

乔龙光, 樊建芬*, 杨春红   

  1. (苏州大学化学化工学院 苏州 215123)
  • 投稿日期:2007-01-11 修回日期:2007-03-24 发布日期:2007-09-14
  • 通讯作者: 樊建芬

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

QIAO Long-Guang; FAN Jian-Fen*; YANG Chun-Hong   

  1. (Faculty of Chemistry & Chemical Engineering, Suzhou University, Suzhou 215123)
  • Received:2007-01-11 Revised:2007-03-24 Published:2007-09-14
  • Contact: FAN Jian-Fen

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fΨ以及分子内氢键的变化.

关键词: B3LYP, 丙氨酸二肽, Na, 构型, 离子配合物

The combination of Na with alanine dipeptide (AD) in gas phase has been studied using den-sity 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 (f and Ψ) and the H-bonds in AD molecules have been discussed in the work.

Key words: B3LYP, alanine dipeptide, Na, structure, ion-complex