厦门大学学报（自然科学版）2017，Vol.56Issue(6)：799-808,10.DOI:10.6043/j.issn.0438-0479.201703003
镁(Ⅱ)-甘氨酸-水三元配合物结构和性质的理论研究
Theoretical Study on Structure and Properties of Ternary Complexes [Mg(Gly) (H2O) n]2+
摘要
Abstract
CCSD// M06/6-31+ + G** method was applied to investigate the structure and properties of ternary complexes [Mg(Gly) (H2 O)n]2+ systematically.The results based on a gas-phase model show that:1) Coordination ability of the zwitterion glycine molecule (coordination sites are two O atoms) is stronger by 37.6 kJ/mol than that of the neutral glycine molecule (coordination sites are the N atom and one O atom),and is stronger by 60 kJ/mol than that of two water molecules.2) Bidentate glycine ligand with O and O coordination sites is prior to be coordinated to Mg2+,with the binding energy of-669.1 kJ/mol;subsequently,the water molecule is coordinated to Mg2+ successively from 1 to 4 with the variation of binding energy decreasing (the average value is 159.1 kJ/mol);at this time coordination bonds are saturated at the number of 6,and the binding energy of the system is-1 305.4 kJ/mol.3) The fifth water molecule can be combined with the above system by a strong hydrogen bond (the bonding energy is 85.5 kJ/mol),and the total binding energy is-1 390.9 kJ/mol;it also can be inserted into the O atom of zwitterion glycine and Mg2+,combined with Mg2+ by a coordination bond;in this case,glycine changed into a mono-dentate ligand,but the stability of this conformation is the best,and the binding energy reached-1 393.1 kJ/mol.The structure of each conformation of liquid-phase model changes a little in comparison with the corresponding gas-phase model conformation,but the order of conformation stability has no change.关键词
三元配合物/甘氨酸/金属离子/水分子/配位能力/构型/液相模型Key words
ternary complex/glycine/metal ion/water molecule/coordination ability/conformation/liquid model分类
化学化工引用本文复制引用
孟祥军,石瑾..镁(Ⅱ)-甘氨酸-水三元配合物结构和性质的理论研究[J].厦门大学学报（自然科学版）,2017,56(6):799-808,10.基金项目
河北省高等学校科学技术研究青年基金(QN2014312) （QN2014312）
唐山师范学院科研基金(2017B02) （2017B02）
