Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations

Bendjeddou, Amel; Abbaz, Tahar; Gouasmia, Abdelkrim; Villemin, Didier

doi:10.9734/irjpac/2016/27066

Cited by 66 publications

(43 citation statements)

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“…The table shows the total molecular energy (E), highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, electron affinity and the band gap. Bendjeddou et al (2016) defined electron affinity as the half of the absolute sum of the HOMO and LUMO energy while band gap is the absolute difference between the HOMO and LUMO energy. Table 1 shows that ammonia has the highest HOMO energy (-9.7 eV) while chromium (III) oxide (Cr 2 O 3 ), has the lowest HOMO energy (-12.08 eV).…”

Section: Results and Discussion Geometry Optimization Of Catalyst Momentioning

confidence: 99%

“…The stability of the different geometrical structures for the Cr 2 O 3 , ammonia, pyridine and propane were evaluated using their respective band gaps shown on Table 1. It has been suggested that the lower the band gap, the less stable the molecule with high reactivity (Bendjeddou et al, 2016). The results in Table 1 show that the Cr 2 O 3 , which has the least band gap, is less stable than Pyridine, which is less stable than Ammonia, which is less stable than Propane.…”

Section: Results and Discussion Geometry Optimization Of Catalyst Momentioning

confidence: 99%

“…Table 1 also shows that the catalyst (Cr 2 O 3 ) has the highest electron affinity (8.005 eV) while ammonia (NH 3 ) has the lowest electron affinity amongst the molecules considered in this study. This indicates that the catalyst will be highly susceptible to accepting electrons through its Lewis acidic sites, otherwise referred to as the electrophilic site (Fukui, 1982;Bendjeddou et al, 2016).…”

Section: Results and Discussion Geometry Optimization Of Catalyst Momentioning

confidence: 99%

“…In this study of Fukui frontier molecular orbitals, the HOMO and LUMO electron density maps were employed to identify the possible acidic sites and the mode of interaction of molecules with each other as reported by Gece (2008) and Bendjeddou et al (2016). The model used in representing the molecules is the ball and spoke model for molecular structures (as shown on Table 2).…”

Section: Homo and Lumo Electron Density Mapmentioning

confidence: 99%

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Insight from the study of acidity and reactivity of Cr2O3 catalyst in propane dehydrogenation: a computational approach

Oyegoke¹,

Dabai²,

Uzairu³

et al. 2019

Bayero J. Pure App. Sci.

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, +234 for propylene desorption and simultaneously increases the activation energy for propylene dehydrogenation, which has a positive effect on the selectivity of propylene production. Lauri and Karolina (2013) also made similar deductions for the use of Pt which results in low coking while weakening the binding of propylene. Timothy (2015) confirmed that PtGa alloy has superior catalytic properties than SnGa alloy, and similar properties to those deduced for Pt-Sn alloy (as reported by Lauri ABSTRACT By converting low-value commodity fuels into high chemical and other intermediates, the dehydrogenation of light paraffin (such as ethane and propane) into olefins, can add significant value to the refining processes that generate propane. In this study, the parameterised method 3 (PM3) approximation of semi theory was employed to study the acidity and reactivity of chromium (III) oxide catalyst the dehydrogenation of propane into propylene. Ammonia and pyridine were used computationally as molecular probes for the evaluation of the Lewis acidity of the catalyst sites. The propane adsorption and dissociation activation energies were also evalua study showed that the chromium sites are highly acidic and reactive compared to the oxygen sites. In particular, the study showed that the chromium site is the main active site in the promotion of propane dehydrogenation into propylene, over chrom

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Section: Results and Discussion Geometry Optimization Of Catalyst Momentioning

confidence: 99%

Section: Results and Discussion Geometry Optimization Of Catalyst Momentioning

confidence: 99%

Section: Results and Discussion Geometry Optimization Of Catalyst Momentioning

confidence: 99%

Section: Homo and Lumo Electron Density Mapmentioning

confidence: 99%

See 2 more Smart Citations

Insight from the study of acidity and reactivity of Cr2O3 catalyst in propane dehydrogenation: a computational approach

Oyegoke¹,

Dabai²,

Uzairu³

et al. 2019

Bayero J. Pure App. Sci.

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show abstract

“…Reactivity has a crucial role in chemistry because of its association with reaction mechanisms, thereby it allows understanding and describing chemical reactions that is a very important task in improving synthesis procedures to obtain new materials [7]. In Table 1, the global reactivity descriptors are presented; and in Table 2, the selected local reactivity descriptors are listed.…”

Section: Reactivitymentioning

confidence: 99%

1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach

Radkowska

Brągiel

2020

Struct Chem

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Increasing research interests have been paid to developing efficient multifunctional material systems (MFMS) by using various composite materials, owing to their useful properties and good stability. Here, we systematically studied 1-naphthols, especially how the type and position of a substituent influence the reactivity and properties, using different electron-directing groups. During computations, important preparation guidelines for thiol derivatives of 1-naphthol were obtained. It is very interesting to note that some molecules could exhibit intramolecular O–H–O interactions. Careful theoretical investigation reveals that all the tested compounds are stable and the molecules with substituents in positions 4 and 8 are the least reactive. It is also worth noting that for the stability and polarizability tensor values, it is more favorable when both substituents are in the same benzene ring. Among tested 1-naphthols, the greatest values of alpha, beta, and gamma are more than 5, 60, and 110 times better respectively, than in the urea molecule; the change of electron-withdrawing group (EWG) to electron-donating group (EDG) increases NLO effects. This study provided a new scope of 1-naphthols applicability by using them as anti-corrosion materials and as very good materials for NLO devices due to the high stability of the aromatic structure coupled with polarity given by the substituents. Also, the understanding of IR vibrations for more complex organic compounds with thiol substituent has been improved.

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Computational Exploration of Fluorocyclopentenyl‐purines and‐pyrimidines Derivatives as Potential Inhibitors of Epidermal Growth Factor Receptor (EGFR) for the Treatment of Breast Cancer

Abida Ejaz,

Sajjad Bilal,

Aziz

et al. 2023

Chemistry & Biodiversity

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The Epidermal Growth Factor Receptor (EGFR) is an important therapeutic target for the treatment of a variety of epithelial malignancies, including breast cancer, in which EGFR is aberrantly expressed. The fluorocyclopentenyl‐purine‐pyrimidines derivatives, which have previously been described as powerful compounds against breast cancer, were selected to investigate their potential against EGFR using computational tools in an effort to obtain potent inhibitors with fewer adverse effects. The molecule's chemical reactivity and stability were assessed by determining the HOMO‐LUMO energy gap using density functional theory (DFT) calculations. Among all the selected compounds, PU4 displayed a HOMO‐LUMO gap of 0.191 eV. Additionally, molecular docking analysis was performed to assess the binding affinities of PU4 within the active pocket of EGFR‐TK. The compound PU4 showed potent interactions with EGFR exhibiting ‐32.3 kJ/mol binding energy which was found best as compared to gefitinib i.e., ‐27.4 kJ/mol which was further validated by molecular dynamics simulations and ADMET analysis. The results of these analyses indicate that the top hits obtained from the virtual screening possess the ability to act as effective EGFR inhibitor. Therefore, it is recommended to further investigate the inhibitory potential of these identified compounds using in vitro and in vivo approaches.

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Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations

Cited by 66 publications

References 0 publications

Insight from the study of acidity and reactivity of Cr<sub>2</sub>O<sub>3</sub> catalyst in propane dehydrogenation: a computational approach

Insight from the study of acidity and reactivity of Cr<sub>2</sub>O<sub>3</sub> catalyst in propane dehydrogenation: a computational approach

1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach

Computational Exploration of Fluorocyclopentenyl‐purines and‐pyrimidines Derivatives as Potential Inhibitors of Epidermal Growth Factor Receptor (EGFR) for the Treatment of Breast Cancer

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