Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene molecule

Ejuh, Geh Wilson; Nouemo, S.; Nya, Fridolin Tchangnwa; Marie, Ndjaka Jean

doi:10.1007/s13738-016-0921-z

Cited by 22 publications

(4 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculated parameters shows that these materials are good semiconductors which further confirms the results presented above, so these materials can have applications in electronics, optoelectronics and photonics. [43][44][45][46][47]. Concerning the frontier molecular orbitals of our molecules.…”

Section: Transport Properties and Energy Analysismentioning

confidence: 97%

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

et al. 2021

Self Cite

View full text Add to dashboard Cite

In the present work, density functional theory was used at the B3LYP, CAM-B3LYP and B3PW91 levels with the 6–311 + + G (d, p) basis set, in other to study the structural, optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine (DATVB) molecule doped with chlorine and fluorine respectively. The results obtained show that doping significantly improves the properties of this material. The materials obtained after doping 4-[2-(2-(5-(bis (chlorooxy) amino) thiophene) vinyl] benzenamine (BCATVB) and 4-[2-(2-(5-(bis (fluorooxy) amino) thiophene) vinyl] benzenamine (BFATVB) are good semiconductors because their gap energy is range between 1 and 1.5 eV which is less than 3 ev. Their first order hyperpolarizabilities ($${\beta }_{mol}$$ β mol ) are very high compared to para-nitroaniline (p-NA) known as reference molecule for nonlinear optical properties. The obtained results predisposes them as good nonlinear optical materials with applications in photonics, optical signal processing devices, dynamic imaging, data storage and computer devices. The piezoelectric and pyroelectric coefficients of the fluorinated molecule are higher than those of the reference organic molecule polyvinylidene fluoride. This led us to the conclusion that, these molecules can also be used for applications in piezoelectricity.

show abstract

Section: Transport Properties and Energy Analysismentioning

confidence: 97%

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…In order to recognize the optoelectronic nature of Rubescin E for different devices applications, some parameters such as electric field (E), electric polarization (P), electric susceptibility ( ), permittivity (E), refractive index ( ), and electric displacement (D) were calculated using equations given in the literature [23][24][25]. We observed from Table 6 that the results of the calculated parameters are slightly different when we move from one level to another and also when the medium changes.…”

Section: Optoelectronic Propertiesmentioning

confidence: 99%

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Kamsi

Ejuh

Tchoffo

et al. 2019

Advances in Condensed Matter Physics

Self Cite

View full text Add to dashboard Cite

Quantum chemical methods were used to study the electronic structure and some physicochemical properties of Rubescin E molecule. Good agreement with experiment was found for J3H-H coupling constant, IR, 1H NMR, and 13C NMR. The excitation energy and oscillator strength calculated by TD-DFT also complement with experiment. Large values were obtained for dipole moment, polarizability, first static hyperpolarizability, electric susceptibility, refractive index, and dielectric constant, meaning that Rubescin E has strong optical and phonon application and can be a good candidate as NLOs material. The 3D analysis of the title molecule leads us to the conclusion that electron can easily be transferred from furan to tetrahydrofuran ring. The global reactivity descriptors were evaluated. Mulliken, ESP, and NBO charges comparisons were carried out and described.

show abstract

“…After, the RHF method was used to perform the geometry optimization. Ultimately, the structure was refined using different levels of Density Function Theory which is a cost-effective method for the inclusion of electron correlation and has proven to be one of the most accurate methods for computation of the electronic structure of solid [15,16]. To evaluate the physical properties of compounds, some mathematical formulas obtainable in the literature will be used.…”

Section: Methodsmentioning

confidence: 99%

Electronic, Non-Linear Optical, Optoelectronic and Thermodynamic properties of undoped and doped bis (ethlenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4)molecule: first study using ab-initio investigation

Ntieche

ABE

Mbala

et al. 2022

Preprint

Self Cite

View full text Add to dashboard Cite

We have performed the ab-initio calculation of the undoped and doped molecules bis (ethlenedithio) tetraselenafulvalene (BETS). Carbone (C) atoms have been substituted by Boron (B) to investigate their effects on the electronic structure, nonlinear optical, optoelectronic and thermodynamic properties of BEST molecule. The RHF and hybrid density functional theories (wB97XD, B3PW91 and B3LYP) methods were applied, using the cc-pVDZ basis set. We found that the energy gap Egap of the doped molecules are respectively 2.476 eV and 2.569 eV for C8B2H8S4Se4 and C7B3H8S4Se4 with B3LYP/cc-pVDZ basis set, lower than one of the undoped molecule (3.316 eV). The significant increase values of polarizability (˂α˃) and first order hyperpolarizability (𝛽) of the doped compounds, especially in C8B2H8S4Se4 (<α> = 4.5315× 10−23 esu, β = 22672.27× 10−33 esu and <α> = 4.518× 10−23 esu, β = 23657.43× 10−33 esu respectively for B3LYP and B3PW91) compared to those of the undoped molecule (<α> = 4.3602× 10−23 esu, β = 1290.38× 10−33 esu and <α> = 4.518× 10−23 esu) show that the new molecules have a good nonlinear optical property. Results suggest that these molecules doped with boron are a potential candidate as semiconductors compounds and nonlinear optical materials.

show abstract

Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene molecule

Cited by 22 publications

References 34 publications

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Electronic, Non-Linear Optical, Optoelectronic and Thermodynamic properties of undoped and doped bis (ethlenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4)molecule: first study using ab-initio investigation

Contact Info

Product

Resources

About

Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene molecule

Cited by 22 publications

References 34 publications

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Electronic, Non-Linear Optical, Optoelectronic and Thermodynamic properties of undoped and doped bis (ethlenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4)molecule: first study using ab-initio investigation

Contact Info

Product

Resources

About

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods