基本信息来源于合作网站,原文需代理用户跳转至来源网站获取       
摘要:
In this work, which consisted to develop a predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential, we were particularly interested in a series of forty molecules. These molecules have constituted our database. Here, thirty molecules were used for the training set and ten molecules were used for the test set. For the calculation of the descriptors, all molecules have been firstly optimized with a frequency calculation at B3LYP/6-31G(d,p) theory level. Using statistical analysis methods, a predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential dependent on electronic affinity (EA) only have been developed. The statistical and validation parameters derived from this model have been determined and found interesting. These different parameters and the realized statistical tests have revealed that this model is suitable for predicting the first reduction potential of future TCNQ (tetracyanoquinodimethane) of this same family belonging to its applicability domain with a 95% confidence level.
推荐文章
Using Geomechanical Method to Predict Tectonic Fractures in Low-Permeability Sandstone Reservoirs
Low-permeability sandstone reservoir
Fracture parameters
Geomechanical method
Concentration-discharge patterns of weathering products from global rivers
Concentration-discharge
Rivers
Silicate weathering
Solutes
基于DFT与量子拓扑学的氯代二苯并呋喃QSPR研究
氯代二苯并呋喃
光解半衰期
平衡电负性
量子拓扑指数
定量结构-性质相关
内容分析
关键词云
关键词热度
相关文献总数  
(/次)
(/年)
文献信息
篇名 Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method
来源期刊 计算化学(英文) 学科 化学
关键词 TETRACYANOQUINODIMETHANE First Reduction Potential QSPR Statistical Analysis
年,卷(期) 2019,(4) 所属期刊栏目
研究方向 页码范围 121-142
页数 22页 分类号 O62
字数 语种
DOI
五维指标
传播情况
(/次)
(/年)
引文网络
引文网络
二级参考文献  (0)
共引文献  (0)
参考文献  (0)
节点文献
引证文献  (0)
同被引文献  (0)
二级引证文献  (0)
2019(0)
  • 参考文献(0)
  • 二级参考文献(0)
  • 引证文献(0)
  • 二级引证文献(0)
研究主题发展历程
节点文献
TETRACYANOQUINODIMETHANE
First
Reduction
Potential
QSPR
Statistical
Analysis
研究起点
研究来源
研究分支
研究去脉
引文网络交叉学科
相关学者/机构
期刊影响力
计算化学(英文)
季刊
2332-5968
武汉市江夏区汤逊湖北路38号光谷总部空间
出版文献量(篇)
53
总下载数(次)
0
总被引数(次)
0
论文1v1指导