Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method

• 作者: Edja Florentin Assanvo Fatogoma Diarrassouba Kafoumba Bamba Mamadou Guy-Richard Koné Mawa Koné Yafigui Traoré
• 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）
• 页码范围: 121-142
• 页数: 22页
• 分类号: O62

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.