烟花苷与Cu、Zn金属离子相互作用的理论研究

论文摘要

文章采用Gaussian09,在B3LYP/6-311++g（d,p）的水平上计算了铜、锌离子和烟花苷（5-hydroxyl-4-hydroxy methyl-r-butyrolactone）的相互作用,得到几何结构、紫外光谱图、偶极矩以及电荷分布等数据,并在该水平上计算了它们的结合能.结果表明烟花苷降糖中药分子与金属离子有一定的相互作用,它们之间的相互作用能较大,两种金属离子对分子构型的影响较大,络合体系稳定.

论文目录

1 前言

2 计算细节

3 结果与讨论

3.1 烟花苷与Cu、Zn络合物的分子结构

3.1.1 键长的变化

3.1.2 键角的变化

3.2 电荷的变化（The change in charge）

3.3 烟花苷与Cu、Zn络合物的轨道图

3.4 烟花苷与Cu、Zn络合物的紫外光谱图分析

3.5 烟花苷与Cu、Zn络合物的相互作用能分析

5 结语

文章来源

类型: 期刊论文

作者: 罗冬梅,靳瑞发,肖文敏,辛景凡,孙菱翎,余杰,张晓艳

关键词: 烟花苷,金属离子,密度泛函理论,相互作用

来源: 赤峰学院学报(自然科学版) 2019年12期

年度: 2019

分类: 基础科学,医药卫生科技

专业: 中药学

单位: 赤峰学院化学与生命科学学院

基金: 国家自然科学基金（21563002）,内蒙古科技厅自然科学基金（2019MS02030）,内蒙古自治区高等学校科学研究项目（NJZY20199,NJZY18205,NJZY20202）,内蒙古自治区光电功能材料重点实验室基金

分类号: R285

DOI: 10.13398/j.cnki.issn1673-260x.2019.12.006

页码: 17-21

总页数: 5

文件大小: 1573K

下载量: 33

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标签：烟花苷论文; 金属离子论文; 密度泛函理论论文; 相互作用论文;

烟花苷与Cu、Zn金属离子相互作用的理论研究

论文摘要

论文目录

文章来源

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