【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.更多还原

【Abstract】 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,in-cluding 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 (φ and Ψ) and the H-bonds in AD molecules have been discussed in the work.更多还原