Theoretical investigations on nonlinear optical and spectroscopic properties of 6-(3,3,4,4,4-pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An efficient NLO material

Gümüş, Hacer; Tamer, Ömer; Avcı, Davut; Tarcan, Erdoğan; Atalay, Yusuf

doi:10.1134/s0036024414130068

Cited by 8 publications

(2 citation statements)

References 30 publications

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“…By comparing our values of the first order hyperpolarizabilities calculated with B3LYP, B3PW91 and CAM-B3LYP with the experimental values of para-nitroaniline (p-NA) mol (esu) = 9261, 32.10 −33 [49] and p-Na/CAM-B3LYP which is a reference organic molecule for the study of non-linear optical parameters of materials organic, we can see that our values are much higher than that of this referencing molecule, which suggests that our studied systems have very good NLO properties. In addition, our mol and values are very much higher than those of other NLO compounds found in the other work [50][51][52][53][54][55] obtained with the same methods at the theoretical level and experimental. These result show us that these doped molecules (BCATVB and BFATVB) are very good materials for applications in non-linear optics namely in frequency shift, optical modulation, optical communication, optical logic, optical memories for emerging technologies in fields such as telecommunications, signal processing devices, dynamic imaging, data storage, computer devices and optical connectors [13,14,55].…”

Section: Nonlinear Optical Propertiescontrasting

confidence: 54%

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

et al. 2021

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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.

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Section: Nonlinear Optical Propertiescontrasting

confidence: 54%

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

et al. 2021

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“…These molecules also found their importance in biological applications as photo-physical probes in order to identify the map-protein interaction [8][9]. Further, due to non-centrosymmetric structure, benzophenone molecule may be used for the fabrication of nonlinear optical materials [10][11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of electronic, vibrational, and nonlinear optical properties of 4-fluoro-4-hydroxybenzophenone

Patoulias

Deb

Alsenoy

et al. 2017

Spectroscopy Letters

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The present study emphasizes on structural, opto-electronic, vibrational and non-linear properties, at electronic structure level, on 4-fluoro-4-hydoxybenzophenone molecule using the first principle calculation. Detailed vibrational assignments of the wavenumbers are carried out on the basis of potential energy distribution and a good agreement between the reported and calculated wavenumber has been observed. Further, molecular electrostatic potential surface predicts the reactive site of the molecule. From the time dependent density functional theory analysis on UV-visible spectra, a red shift has been observed on maximum absorption wavelength when gaseous medium is replaced by solvent medium. The nonlinear optical property of the 4-fluoro-4-hydroxybenzophenone molecule shows that this molecule possesses large nonlinear optical properties which might make it useful for various nonlinear optical applications.

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Facially Polarized Molecule for Alkalides and Superalkalides with Considerable Nonlinear Optical Response

Peng

et al. 2018

ChemistrySelect

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In this work, alkali M (Li and K) and superalkali M' 3 O (M' = Li and Na) combined with facially polarized molecule, all-cis 1,2,3,4,5,6-Hexafluorocyclohexane (L, C 6 H 6 F 6 ), were utilized to design novel alkalides L-M-L-M' and superalkalides L-M-L-M' 3 O, respectively. Computational results show that alkalides L-M-L-M' and superalkalides L-M-L-M' 3 O have high thermodynamic stability, and the superalkalides L-M-L-M' 3 O are more stable than the alkalides L-M-L-M'. Importantly, they also possess remarkable NLO responses, the electronic contribution of the static first hyperpolarizability (β 0 e) has upped to 3.42 × 10 6 (a.u.) for L-K-L-Li 3 O. In particularly, the number of ligand L considerably impacts on β 0 e value, namely, the β 0 e value of Li-L-Li 3 O can be improved two orders of magnitude by adding additional ligand L, 1.31 × 10 6 (a.u.)(L-Li-L-Li 3 O) > 7.76 × 10 4 (a.u.)(Li-L-Li 3 O). We hope this work can attract researchers to design and synthesize novel excess electron compounds with high performance NLO materials.

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Theoretical investigations on nonlinear optical and spectroscopic properties of 6-(3,3,4,4,4-pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An efficient NLO material

Cited by 8 publications

References 30 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

Theoretical investigation of electronic, vibrational, and nonlinear optical properties of 4-fluoro-4-hydroxybenzophenone

Facially Polarized Molecule for Alkalides and Superalkalides with Considerable Nonlinear Optical Response

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