Design of (2Z)-2-cyano-2-[2-[(E)-2-[5-[(E)-2-(4-dimethylaminophenyl)vinyl]-2-thienyl]vinyl]pyran-4-ylidene]acetic acid derivatives as D-π-A dye sensitizers in molecular photovoltaics: a density functional theory approach

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

doi:10.1007/s11164-015-2303-z

Cited by 12 publications

(6 citation statements)

References 42 publications

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“…The equilibrium geometries of a series of phenothiazine derivatives were fully optimized at a DFT level of theory with the standard 6-31G** basis set. The DFT calculations were carried out with the three-parameter density functional, which includes Becke's gradient exchange correction and the Lee, Yang, Parr correlation functional (Semire et al 2016;Lee et al 1988). The absorption transitions were calculated from the optimized geometry in the ground state by TD-DFT/6-31G** (Mehmood et al 2015;Bourass et al 2013).…”

Section: Computational Details and Methodologymentioning

confidence: 99%

“…The natural bond orbital (NBO) analysiss was performed on the optimized structures in the ground state in order to analyze the electron transfer mechanism (Fu et al 2014) as well as charge distribution of the studied D-A-π-A dyes (Semire et al 2016). The calculated NBOs at B3LYP/6-31G** are listed in Table 1.…”

Section: Total Charge Population Densitymentioning

confidence: 99%

“…It is obvious that inclusion of phenyl ring inhibits the steric effect and favors electron transfer between electron donor (Zhang et al 2016). Due to structural and optical stability of thiophene π-spacer (Semire et al 2016), PTZ 12 red shifted compared to PTZ 10 and PTZ 11 . The absorption wavelength of PTZ 13 to PTZ 15 (Type 5) dyes are 439.45, 699.05, and 466.13 nm respectively (Table 6).…”

Section: Electronic Absorption Propertiesmentioning

confidence: 99%

“…The more negative the chemical potential value, the more thermodynamically stable a dye is. Here, a high negative value is desired for the thermodynamic stability of a dye (Semire et al 2016). The order of chemical reactivity of Type 1 dyes follows PTZ 1 < PTZ 0 = PTZ 2 < PTZ 3 .…”

Section: Chemical Reactivity Parametersmentioning

confidence: 99%

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Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics

et al. 2020

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Modulation of metal free organic (MFO) molecules become imperative to researchers to obtain low-cost sensitizer for dye sensitized solar cells (DSSCs) purposes. A series of metal free phenothiazine-based (PTZ) organic dyes are designed and optimized as sensitizers for DSSCs application. Their electronic and optical properties were probed using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) approaches. Effects of additional donor unit, π-conjugation bridges, and benzothiadiazole (BTDA) were investigated. Introducing BTDA in the acceptor unit leads to the tailoring of the energy band gap and promotion of charge transfer within donor and anchor groups with increased effective parameters in DSSC efficiency. The addition of diphenylamine, triphenylamine, or hexyloxyphenyl to the PTZ unit increased electron delocalization and enhanced intramolecular charge transfer. Changing π-spacer from phenyl to thiophene has a great effect on the electronic properties and absorption spectra of the dyes. The relationship between light harvesting efficiency (LHE) and chemical hardness (ƞ) shows that structural design that consists of BTDA and thiophene as π-spacer tends most towards excellent performance as dye sensitizers in DSSCs.

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Section: Computational Details and Methodologymentioning

confidence: 99%

Section: Total Charge Population Densitymentioning

confidence: 99%

Section: Electronic Absorption Propertiesmentioning

confidence: 99%

Section: Chemical Reactivity Parametersmentioning

confidence: 99%

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Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics

et al. 2020

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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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Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

et al. 2022

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Design of (2Z)-2-cyano-2-[2-[(E)-2-[5-[(E)-2-(4-dimethylaminophenyl)vinyl]-2-thienyl]vinyl]pyran-4-ylidene]acetic acid derivatives as D-π-A dye sensitizers in molecular photovoltaics: a density functional theory approach

Cited by 12 publications

References 42 publications

Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics

Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics

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

Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

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