Electronic properties’ modulation of D–A–A via fluorination of 2-cyano-2-pyran-4-ylidene-acetic acid acceptor unit for efficient DSSCs: DFT-TDDFT approach

Semire, Banjo; Oyebamiji, Abel Kolawole; Odunola, O. A.

doi:10.1016/j.sciaf.2020.e00287

Cited by 12 publications

(11 citation statements)

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“…Studies have shown frontier molecular orbitals also called HOMO and LUMO are related to intramolecular charge transfer behavior and have a great effect on the electronic excitation and absorption spectra [ 13 , 51 ]. The HOMO energy level is related to the oxidation potential of the dye sensitizer, where high oxidation potential results in a high driving force for the reduction of the oxidized dye [ 7 , 52 ] whereas the LUMO is electrophilic and electron accepting. Generally, the HOMO of a strong dye-sensitizer is mainly localized on the donor unit while the LUMO is localized on the acceptor unit [ 7 ].…”

Section: Resultsmentioning

confidence: 99%

“…For about three decades, the research into dye-sensitized solar cells (DSSCs) has been intense due to its flexibility, low production cost and biodegradability [ 6 , 7 ]. The five components of DSSCs include a mesoporous oxide semiconductor layer, a transparent conducting glass substrate, redox electrolyte, a counter electrode and a dye sensitizer [ 8 , 9 ].…”

Section: Introductionmentioning

confidence: 99%

“…Majorly, there are two types of sensitizers; metal-free organic dyes and metal complex sensitizers. Researches have shown that the DSSCs based on metal-complex sensitizers exhibit slightly higher efficiency than those of metal-free organic sensitizers [ 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 ]. However, the metal-complex sensitizers have limited resources, low molar extinction coefficient and high cost, which limit their industrial applications [ 12 , 14 ].…”

Section: Introductionmentioning

confidence: 99%

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Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

Afolabi

Semire

Idowu

2021

Heliyon

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Modulation of molecular features of metal free organic dyes is important to present sensitizers with competing electronic and optical properties for dye sensitized solar cells (DSSCs). The D-A 2 -π-A 1 molecular design based on phenothiazine skeleton (D) connected with benzothiadiazole (A 2 ) linked with furan π-spacer and acceptor unit of cynoacrylic acid (A 1 ) were fabricated and examined theoretically for possible use as DSSCs. Density functional theory (DFT) and time dependent density functional theory TDDFT were used to study the effect of additional donors on the photophysical properties of the dyes. Eight (8) different donor subunits were introduced at C7 of phenoxazine based dye skeleton to extend the π-conjugation, lower HOMO-LUMO gap (E g ) and improve photo-current efficiency of the dye sensitizer. All the dye sensitizers (except P3 and P4) exhibited capability of injecting electrons into the conduction band of the semiconductor (TiO 2 ) and regenerated via redox potential (I − /I 3 - ) electrode. Attachment of 2-hexylthiophene (P2) remarkably lowered the E g , extended π-electron delocalization, hence, gives higher absorption wavelength (λ max ) at 752 nm. The donor subunit containing 2-hexylthiophene (P2) presented the best chemical hardness, open circuit voltage (V oc ), and other comparable electronic properties, making P2 the best DSSC candidate amongst the optimized dyes. The reported dyes would be interesting for further experimental research.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

Afolabi

Semire

Idowu

2021

Heliyon

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“…In this present study, 2D structure of sixteen molecular compounds (Table 1) were accomplished using CHEMDRAW ultra 8.0 version and were optimized using density functional theory with 6-31G* (B3LYP) as basis set via Spartan'14 [30][31][32][33][34]. The studied compounds were optimized so as to generate descriptors that describe anti-1,4α-demethylase and anti-bacteria activities.…”

Section: Optimization Qsar and Docking Studiesmentioning

confidence: 99%

In-Silico Study on Anti-bacteria and Anti-fungal Activities of 3,4-Dihydropyrimidin-2(1H)-One Urea Derivatives

Oyebamiji

Semire

2020

Chemistry Africa

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The menace caused by fungi amidst human being and in the world at large is colossal. Their increasing rate of causing havoc has drawn the attention of scientist to developing efficient drug-molecules in order to cure these diseases. In this work, sixteen molecular compounds were studied with aim of investigating the non-bonding interaction between the studied compounds and the receptors using the following software Spartan 14 (optimization), Pymol (for treating downloaded protein), Autodock Tool (for locating binding site in the downloaded protein and for converting ligand and receptor to.pdbqt format from.pdb format), Auto dock vina (for docking calculation) and discovery studio (for viewing the non-bonding interaction between the docked complexes) so as to observe anti-e-coli and anti-1,4α-demethylase properties of 3,4-dihydropyrimidin-2(1H)-one urea derivatives. The calculated parameters such as E HOMO energy, E LUMO energy, Dipole moment, log P, HBD and HBA which described anti-e-coli and anti-1,4α-demethylase properties of 3,4-dihydropyrimidin-2(1H)-one Urea Derivatives were observed. This showed that all the studied compounds have potential anti-e-coli and anti-1,4α-demethylase activities. Also, the calculated binding affinity showed that compound 4 and 3 possess better ability to inhibit e-coli and 1,4α-demethylase better than other studied compounds. More so, ADMET properties of five selected compounds were determined and it was observed that the ADMET properties obtained for the selected compounds were similar to the ADMET properties of the standards used in this work.

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“…The properties of molecules have been predicted via computational techniques in the past and in recent times. Density functional theory (DFT) has been mostly used in predicting the properties of π-conjugated organic molecules [10][11][12][13]. Properties like polarizability and hyperpolarizability [14], geometric parameters like bond lengths, bond angles and dihedral angles [11], frontier molecular orbitals (FMOs) energies [15], global reactivity descriptors [16,17] amongst other properties have been predicted using DFT methods.…”

Section: Introductionmentioning

confidence: 99%

Investigation into the Molecular Properties of 3-(4-Hydroxyphenyl) Prop-2-en-1-one 4-Phenyl Schiff Base and Some of Its Derivatives-DFT and Molecular Docking Studies

2021

Sci. Lett.

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The structure-property relationship is important in understanding molecular behaviors and their best-fit areas of applications. 3-(4-hydroxyphenyl) prop-2-en-1-one 4-phenyl Schiff base and some of its derivatives were optimized via the density functional theory with Becke three Lee Yang Parr correlation and 6-31G* basis set. The molecular properties calculated were the energies of the frontier molecular orbitals [highest occupied molecular orbital (EHOMO), lowest unoccupied molecular orbital (ELUMO), energy bandgap (Eg), chemical hardness (η), softness (S) and hyperpolarizabilities (β)]. The electronic transitions were calculated with the time-dependent density functional theory methods, the absorption maxima (λabs), vertical transition energies (ΔEge), oscillator strengths (f) and molecular orbital (MO) components with their percentage contributions were obtained. The anti-microbial efficacy of the molecules was tested against Staphylococcus aureus aminopeptidase S (AmpS) active site to predict the binding affinities. ADMEtox parameters of all the molecules were also investigated. Eg values ranged from 3.13 to 3.95 eV, β values ranged from 1.45 to 5.81×10-30 esu, and their binding affinities ranged from -4.57 to -6.12 kcal/mol, all were more than that of standard drug, streptomycin (-4.31 kcal/mol). The number of hydrogen bond donors and hydrogen bond acceptors were ranged from 1 to 2 and 3.75 to 5.25, respectively. Variations observed from the calculated molecular properties are the result of varying substituent groups. The molecules can be used as nonlinear optical (NLO) materials and also showed potential for being effective against Staphylococcus aureus.

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Electronic properties’ modulation of D–A–A via fluorination of 2-cyano-2-pyran-4-ylidene-acetic acid acceptor unit for efficient DSSCs: DFT-TDDFT approach

Cited by 12 publications

References 57 publications

Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

In-Silico Study on Anti-bacteria and Anti-fungal Activities of 3,4-Dihydropyrimidin-2(1H)-One Urea Derivatives

Investigation into the Molecular Properties of 3-(4-Hydroxyphenyl) Prop-2-en-1-one 4-Phenyl Schiff Base and Some of Its Derivatives-DFT and Molecular Docking Studies

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