Chiral transition mechanism of Mg<sup>2+</sup>and Ala complexes and effect of water molecules (clusters) and water solvents

ZHANG Xuejiao; LIU Fang; WU Zihao; XÜ Ruiying; MA Hongyuan; YANG Xiaocui; WANG Zuocheng

doi:10.13471/j.cnki.acta.snus.2020.02.02.2020C003

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Chiral transition mechanism of Mg²⁺and Ala complexes and effect of water molecules (clusters) and water solvents

Research articles | 更新时间：2023-11-01

- Chiral transition mechanism of Mg²⁺and Ala complexes and effect of water molecules (clusters) and water solvents
- Acta Scientiarum Naturalium Universitatis Sunyatseni Vol. 59, Issue 5, Pages: 156-168(2020)
- 作者机构：
  
  1.白城师范学院理论计算中心，吉林白城137000
  2.白城师范学院传媒学院，吉林白城 137000
  3.白城师范学院物理学院，吉林白城137000
  4.中山大学环境学院，广东广州 510257
- 作者简介：
- 基金信息：
- DOI：10.13471/j.cnki.acta.snus.2020.02.02.2020C003
  CLC： O641.12
- Published：25 September 2020，
  
  Received：02 February 2020，
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张雪娇,刘芳,吴梓昊等.丙氨酸Mg²⁺配合物的手性转变机理水分子（簇）的作用及水溶剂效应[J].中山大学学报(自然科学版),2020,59(05):156-168.

ZHANG Xuejiao,LIU Fang,WU Zihao,et al.Chiral transition mechanism of Mg²⁺and Ala complexes and effect of water molecules (clusters) and water solvents[J].Acta Scientiarum Naturalium Universitatis Sunyatseni,2020,59(05):156-168.
张雪娇,刘芳,吴梓昊等.丙氨酸Mg²⁺配合物的手性转变机理水分子（簇）的作用及水溶剂效应[J].中山大学学报(自然科学版),2020,59(05):156-168. DOI： 10.13471/j.cnki.acta.snus.2020.02.02.2020C003.

ZHANG Xuejiao,LIU Fang,WU Zihao,et al.Chiral transition mechanism of Mg²⁺and Ala complexes and effect of water molecules (clusters) and water solvents[J].Acta Scientiarum Naturalium Universitatis Sunyatseni,2020,59(05):156-168. DOI： 10.13471/j.cnki.acta.snus.2020.02.02.2020C003.

摘要

采用密度泛函理论的M06方法结合自洽反应场理论的SMD模型方法对标题反应进行了研究。研究发现：具有分子内单氢键的两性离子丙氨酸（Ala_1）与Mg

二配位形成的螯合物

-A_1最稳定，具有分子内双氢键的中性Ala_2分子与Mg

二配位形成的螯合物

-A_2的稳定性次之。

-A_1和

-A_2的手性转变都有3个通道。势能面研究表明：气相环境下，

-A_1和

-A_2手性转变优势通道的反应活化能分别是297.5和266.5 kJ/mol；在水分子（簇）的作用下

-A_1和

-A_2手性转变优势通道的反应活化能分别是157.9及165.7 kJ/mol；水溶剂环境下丙氨酸Mg

螯合物主要以两性离子形式存在，手性转变优势通道的反应活化能为157.5 kJ/mol。结果表明，丙氨酸Mg

螯合物可以很好地保持其手性特征，便于保存，可以作为理想的补充丙氨酸及镁离子的药品或营养品。

Abstract

The title response was studied using the M06 method based on density functional theory and SMD model method combined with self-consistent reaction field theory. The study showed that the zwitterionic chelate

-A_1 formed by alanine (Ala_1) and Mg

di-coordination with intramolecular single hydrogen bond is the most stable. The neutral ion chelate

-A_2 formed by the double coordination of Ala_2 and Mg

with intramolecular double hydrogen bond is the second stable. The chiral transition of both

-A_1 and

-A_2 has three pathways. Potential energy surface studies showed that the chiral transition dominant pathways activation energies of

-A_1 and

-A_2 are 297.5 kJ·mol

-1

and 266.5 kJ·mol

-1

respectively in gas phase

and are 157.9 kJ·mol

-1

and 165.7 kJ·mol

-1

respectively with the effect of water molecules (clusters). Alanine and Mg

chelates exist mainly in the form of zwitterions in water solvent environment

and the chiral transition dominant pathways activation energies are 157.5 kJ·mol

-1

. The results showed that the alanine and Mg

chelate can maintain its chiral characteristics well and is easy to be preserved. It can be used as an ideal medicine or nutrition supplement for alanine and magnesium ions.

关键词

丙氨酸镁离子手性转变密度泛函理论过渡态自洽反应场理论能垒

Keywords

α-alanine(α-Ala)magnesium ion (Mg2+)chiral transitiondensity functional theorytransition stateself-consistent reaction field theoryenergy barrier

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Chiral transition mechanism of Mg2+and Ala complexes and effect of water molecules (clusters) and water solvents

DOI：10.13471/j.cnki.acta.snus.2020.02.02.2020C003

摘要

Abstract

关键词

Keywords

references

Chiral transition mechanism of Mg²⁺and Ala complexes and effect of water molecules (clusters) and water solvents