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

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Computational Chemistry 2019年第4期7卷 121-142页

作者： Fatogoma Diarrassouba mawa koné Kafoumba Bamba Yafigui Traoré Mamadou Guy-Richard koné Edja Florentin Assanvo Laboratoire de Thermodynamique et de Physico-chimie du Milieu UFR-SFA Université Nangui Abrogoua Abidjan Côte d’Ivoire Laboratoire de Chimie Organique et des Substances Naturelles UFR-SSMT Université Félix Houphouët Boigny Abidjan Côte d’Ivoire

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.

关键词： Tetracyanoquinodimethane First Reduction Potential QSPR Statistical Analysis

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Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives

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Computational Chemistry 2018年第3期6卷 57-70页

作者： Affoué Lucie Bédé Amon Benjamine Assoma Kicho Denis Yapo Mamadou Guy-Richard koné Soleymane koné mawa koné Boka Robert N’Guessan El-Hadji Sawaliho Bamba Laboratoire de Chimie Organique Structurale Université Félix Houphou&euml t-Boigny Abidjan C&ocirc te d’Ivoire Laboratoire de Thermodynamique et de Physico-Chimie du Milieu Université Nangui Abrogoua Abidjan C&ocirc te d’Ivoire

A theoretical study of the reactivity of quinoline-4-one derivatives is undertaken in order to understand the involved mechanisms. The calculations were carried out in gas phase and in N, N-Dimethylformamide (DMF) solution. The Density Functional Theory (DFT) with B3LYP functional associated to 6-311G (d) and 6-311+G (d) bases is used to perform these calculations. The results of the thermodynamic parameters showed that there is an equilibrium relation between the different tautomers. This equilibrium can be used to explain the failure to obtain tetrahydroquinoline from 5,8-dimethoxy-quinolin-4-one. Reactivity analysis from Frontier Molecular Orbitals theory and Fukui function calculations revealed that ketone forms are less reactive than enol ones. The methoxyl substituent decreases the acidity of the nitrogen and oxygen atoms of quinolin-4-one while the bromine increases the acidity of the same sites. These results foresee that nitrogen deprotonation in the case of the brominated compound is easier than in the case of methoxylated ones.

关键词： Quinolein-4-One Tautomers Equilibrium Constants Global Descriptors Dual Descriptors

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