A density functional theory (DFT) study of the doping effect on 2-cyano-3- [4 (diphenylamino) phenyl] acrylic acid

Fonkem, C.; Ejuh, Geh Wilson; Nya, Fridolin Tchangnwa; Kamsi, R.A. Yossa; Assatse, Y. Tadjouteu; Ndjaka, J.M.B.

doi:10.1016/j.cjph.2019.11.010

Cited by 16 publications

(19 citation statements)

References 32 publications

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“… 2019b , Fonkem et al. 2019 , 2020 ; Nkungli and Ghogomu 2016 ; Song and Farwell 2004 ). Urea is one of a prototype molecule used for the purpose of comparison in the study of nonlinear optical (NLO) properties of molecular systems.…”

Section: Resultsmentioning

confidence: 98%

“…Furthermore, the large values of the second-order molecular hyperpolarizability show that the molecules may have second harmonic generation, optical rectification, electro-pockel effect, electric induced second harmonic generation and the electro-optic Kerr effect. The values of , , , , M R , were determined using equations found in our previous works reported in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ).…”

Section: Resultsmentioning

confidence: 99%

“…The E g values obtained at the B3LYP level for both molecules are smaller than those obtained at the RHF and wB97XD. The B3LYP functional has proven to give outstanding results for electronic structure calculation (Jamal et al 2014 ; Reshak 2014a , b , c ; Reshak and Auluck 2017 ; Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). Equally, the large energy gap of the molecules tell us that there are many hydrophilic interactions that could facilitate the binding with the receptors.…”

Section: Resultsmentioning

confidence: 99%

“…The differences between these parameters may certainly be due to the correlation effect of the electrons and the position of the methyl group in the molecules. These values were calculated using formulae given in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019b ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). The large values of the average electric field, the electric susceptibility, refractive index and the small value of the dielectric constant of the molecules Theophylline and Theobromine permit us to say that these molecules have potential applications in the development of optoelectronic devices which is in line with the reference (Livshits et al 2014 ).…”

Section: Resultsmentioning

confidence: 99%

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Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

et al. 2020

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RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases. Electronic supplementary material The online version of this article (10.1007/s11082-020-02617-w) contains supplementary material, which is available to authorized users.

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Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

et al. 2020

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“…Which is a prototype molecule useful for the NLO application. The values of dipole moment, polarizability and first hyperpolarizability of Urea used in the study of the properties of NLO materials (µ, <α> and β of Urea are 3.8851 Debye, 5.047709x10 -24 esu and 780.324x10 -33 esu respectivelly) [24][25][26]. We observed the lowest value of dipole moment of BEDT-TTF this value is equal to 1.4128D and the lowest value of first order hyperpolarizability, so BEDT-TTF neutral is not good candidate for NLO properties which justifies what we said above.…”

Section: Non Linear Optical Properties (Nlo)mentioning

confidence: 99%

Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule : Ab initio and DFT calculations

Mbala

Mveme

Ntieche

et al. 2021

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In this study, the RHF and B3LYP methods with cc-pVDZ basis set have been used to investigate the non-linear optical (NLO), electronic, optoelectronic and thermodynamic properties of bis (ethylenedithio) tetrathiafulvalene and its chlorine and bromine derivatives. The results show that the undoped molecule denoted BEDT-TTF or ET (Eg =3.88 eV) and its derivatives are semi-conductors materials. However, one of them, Br4ET molecule doped with bromine, considerably improves its energy band gap Eg =2.88 eV is less than 3 eV, which makes more ineresting electronic properties. Some parameters such as dipole moment, average polarizability and first order hyperpolarizability have been calculated. In order to compare the results of molecules and with those of Urea, we have computed first molecular hyperpolarizability ꞵ, doped structures (ET chlorinated and brominated) find applications in telecommunication, in modern communication technology and data storage as NLO active materials. Moreover, the chemical potential, ionization potential, electron affinity, electronegativity, global hardness, softness, refractive index, dielectric constant, electric field and electric susceptibility have also been determined. The results show that there is a good electronic transfer within the doped molecules and could have potential applications as semiconductor components, photovoltaic and photonic devices. Finally thermodynamic properties have been also computed.

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A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

et al. 2022

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Push-pull organic compounds with π-conjugated backbones are attracting considerable interest in terms of their highly efficient (NLO) non-linear optical effects. In this respect, cyano groups constitute one of the strongest electron acceptors suitable for NLO materials. We herein report the first 1,1,4,4tetracyanobutadiene (TCBD) spirobifluorene (SBF) through a double [2 + 2] cycloaddition-retroelectrocyclization. Enantiomeric resolution by HPLC using a chiral stationary phase (CSP) and theoretical calculations unveiled not only the nature of the potential energy surface, but also the absolute configuration of each enantiomer. Since both the presence of strong donor and acceptor, as well as the intrinsic non-centrosymmetric character of chiral compounds are a prerequisite for the development of NLO properties, the first hyperpolarizability of the developed system was theoretically calculated. The results suggested a strong dependence on the conformation and an intensity enhancement for certain conformers of 1 as compared to its allenic TCBD analogue. Therefore, the present study opens a new class of SBF compounds suitable for NLO applications.

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A density functional theory (DFT) study of the doping effect on 2-cyano-3- [4 (diphenylamino) phenyl] acrylic acid

Cited by 16 publications

References 32 publications

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule : Ab initio and DFT calculations

A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

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A density functional theory (DFT) study of the doping effect on 2-cyano-3- [4 (diphenylamino) phenyl] acrylic acid

Cited by 16 publications

References 32 publications

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

Effect of chlorine and bromine on the nonlinear optical, electronic,&nbsp;optoelectronic and thermodynamic properties on the&nbsp;BEDT-TTF molecule&nbsp;: Ab initio and DFT calculations

A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

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Product

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Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule : Ab initio and DFT calculations