抽象的

In the Presence of Silver Ion, DFT Chemical Reactivity Analysis of Biological Molecules

Herlin Ray


The Becke three parameter Lee, Yang, and Parr functional, as well as the Pople 6-31G (d) and Los Alamos LANL2DZ basis sets, were used to investigate the silver ion oxidation process in several biological compounds using Density Functional Theory. The lowest energy molecular structure, molecular orbitals, and chemical reactivity characteristics were determined using this method. The oxidation process begins in the purine and pyrimidine bases, according to chemical hardness. In the biological molecule-silver ion complex, the electronic density distribution of frontier orbitals was investigated. The flow of electrons from the highest occupied molecular orbital to the lowest empty molecular orbital was clearly visible in this distribution, indicating an oxidation process.


索引于

  • 中国社会科学院
  • 谷歌学术
  • 打开 J 门
  • 中国知网(CNKI)
  • 引用因子
  • 宇宙IF
  • 电子期刊图书馆
  • 研究期刊索引目录 (DRJI)
  • 秘密搜索引擎实验室
  • ICMJE

查看更多

期刊国际标准号

期刊 h 指数

Flyer