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

Diarrassouba, Fatogoma; Koné, Malik; Bamba, Kafoumba; Traoré, Yafigui; Koné, Mamadou Guy-Richard; Assanvo, Edja F.

doi:10.4236/cc.2019.74009

Cited by 4 publications

(5 citation statements)

References 39 publications

(30 reference statements)

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“…In Figure 4 we observe a strong correlation between the theoretical and experimental results as all points tend to be close to the regression line. This fact reflects the agreement between the theory used and the mixing design used to develop our model (Diarrassouba et al [12]). This confirms that the model is robust and therefore very effective for predicting biogas yield.…”

Section: Experimental Values Compared With Predicted Valuessupporting

confidence: 78%

Biogas Production from Plantain and Yam Peels: Modelling using Response Surface Methodology

Kouame,

Abolle,

Kouakou

et al. 2023

EJCS

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The world’s growing demand for energy and our concern to preserve the environment have prompted research into alternative sources of energy. Renewable energy from biomass is one such opportunity. The aim of this study is to model the production of biogas from the anaerobic digestion of plantain and yam peelings and cattle dung. A characterisation of these residues showed their good suitability for methanisation with good moisture contents (˃70%), high volatile solids contents (˃75%) and C/N ratios of between 20 and 30. In addition, methanisation trials under mesophilic conditions following a mixing plan generated quantities of biogas ranging from 128 to 565 mL with CH4 contents of between 54.03 and 72.98%. The digester made up of 1/6 plantain peels + 2/3 yam peels + 1/6 cattle dung gave the best biogas yield with 565 mL for 67.52% CH4. The model established from these results is highly significant with an F value (1268.01) having a probability significantly lower than 0.05. In addition to the coefficients R2 (0.9994) and R2 (0.9986) which adjust are very close to unity, there is a good correlation between the experimental results and those predicted. This prediction model is therefore reliable for explaining biogas production. However, further study of the kinetics of anaerobic digestion and biogas treatment remains important.

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Section: Experimental Values Compared With Predicted Valuessupporting

confidence: 78%

Biogas Production from Plantain and Yam Peels: Modelling using Response Surface Methodology

Kouame,

Abolle,

Kouakou

et al. 2023

EJCS

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“…To verify the consistency of our theoretical results, we studied the evolution of the redox property and the stability of halogenated derivatives, cyano and methoxy of our experimental database [12]. The selected structures are represented in Table 3.…”

Section: Structure-property Relationship (Spr) Study Of the Halogenatmentioning

confidence: 80%

“…The new molecules were designed by replacing the hydrogen atoms of the reference compounds of our experimental database [12] with electro-donor and electroacceptor functions. The structures of these molecules as well as their first reduction potentials are summarized in Table 1.…”

Section: Structure Of the Reference Moleculesmentioning

confidence: 99%

“…The QSPR model used for the design of the new electron acceptors was developed in our previous work [12]. The equation of this model is the following with its statistical parameters and validations below:…”

Section: Qspr Model Used To Predict the First Reduction Potentialmentioning

confidence: 99%

“…The main objective of this work is to exploit the predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential of Tetracyanoquinodimethane (TCNQ) developed in our previous work (F. Diarrassouba et al [12]). In fact, it is clearly a question of designing a series of new analogous Tetracyanoquinodimethane (TCNQ) molecules belonging to the applicability domain of this model that will electronically be capable of complexing with electron donors to form organic electrical conductive salts.…”

Section: Introductionmentioning

confidence: 99%

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Design of new electron acceptors based on Tetracyanoquinodimethane (TCNQ) by molecular modeling techniques and Structure-Property Relationship (SPR) study

Bamba¹,

DIARRASSOUBA²,

Koné³

et al. 2020

SDRP-JCCMM

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(4), 121-142, 2019) we established a QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential which depends on electronic affinity (EA) only. It has been reported that this model is suitable for the prediction of the first reduction potential of new Tetracyanoquinodimethane (TCNQ) acceptors belonging to its applicability domain with a 95% confidence level. The present work, which is a continuation of the previous, has the main objective to design new molecules of Tetracyanoquinodimethane (TCNQ) belonging to the applicability domain of this model and to predict their first reduction potentials. In this context, we have designed a series of sixty (60) new molecules of Tetracyanoquinodimethane (TCNQ). All these molecules have been optimized at the B3LYP/6-31G (d,p) theory level. The values of the first reduction potential of these molecules calculated by using the model, revealed they have moderate oxidizing powers since the values of their potentials are between-0.02 V and +0.35 V (Robert C. Wheland, 98 (13), 3926-3930, J. Amer. Chem. Soc., 1976). This means that they are electronically able to form organic conductive salts. In addition, it has been found that positional isomers have practically the same first reduction potential. Globally, the electro-donor functions attenuate the oxidizing power of the molecules when the electro-attractor functions increase the oxidizing power. In view of the thermodynamic quantities, the formation reaction of these new electron acceptors is spontaneous with release of heat and decrease of the disorder. All electro-donor groups are stabilizing. On the other hand, except for the chloro function, all the remaining electro-acceptor functions are stabilizing notably the cyano group. The new acceptors designed in this work are potential candidates for organic electronics domain.

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Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived

N’guessan,

Richard,

Patrice

et al. 2024

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The performance of an organic solar cell is strongly influenced by the structure of the photosensitizer. In this work, the open-circuit voltage (VOC) and conversion efficiency (η) of a series of coumarin dyes are quantitatively related to the structure of nine coumarin derivatives. The Quantitative Structure Property Relationship (QSPR) is performed using the statistical method of multiple linear regression. In addition, descriptors determined from the ground state at the Cam_B3lyp/6-31G(d, p) level of theory and from the 2D structure of the molecules are mathematically related to the photovoltaic properties. These VOC and η models are accredited with very good statistical indicators (R2 = 0.906 and 0.918; Qcv2= 0.845 and 0.849; S= 0.045 and 0.112; F = 14.524 and 16.846). These statistical indicators confirm the robustness and performance of the models developed. The results show that Voc improves with decreasing surface tension (ts) and increasing number of cycles (cycle). As for the conversion efficiency of light radiation into electrical energy, it is optimal when the light harvesting efficiency (LHEth) and the excited state lifetime (τth) are high. In conclusion, these models have good predictive capabilities and can be used to predict and explain the open-circuit voltage and efficiency of coumarin derivatives that belong to the same field of application.

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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

Cited by 4 publications

References 39 publications

Biogas Production from Plantain and Yam Peels: Modelling using Response Surface Methodology

Biogas Production from Plantain and Yam Peels: Modelling using Response Surface Methodology

Design of new electron acceptors based on Tetracyanoquinodimethane (TCNQ) by molecular modeling techniques and Structure-Property Relationship (SPR) study

Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived

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