Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: Towards new NLO materials

López, Said Figueredo; Meza, Manuel Páez; Torres-Hoyos, Francisco

doi:10.1016/j.comptc.2018.04.016

Cited by 14 publications

(2 citation statements)

References 35 publications

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“…Furthermore, low values of ΔE suggest that the molecule is more likely to undergo electronic transitions and, as a result, has a higher chance of displaying NLO activity, it can be seen in table 1, that compound Z1 has a higher energy gap than 2M4NA, pNA and urea sulphonic acid while less urea as relatively which were taken as reference systems [52,53]. On the other hand, the polarizability (αa) values of the compound Z1 are greater than those of all reference urea, US, pNA, and 2M4NA [54,55]. Also, the molecules with a narrow energy gap are soft [56].…”

Section: Dft Studymentioning

confidence: 99%

Studies of the nonlinear optical properties of a synthesized Schiff base ligand using visible cw laser beams

Fadhil,

Hassan,

Hussein

et al. 2024

Phys. Scr.

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The synthesized Schiff base ligand (compound Z1) is analyzed by IR, mass, 1HNMR, and 13CNMR spectroscopies. Computational chemical modeling is performed to examine the geometry optimization and molecular structure of compound Z1 by using the DFT/ WB97XD/6-31+G(d,p) method. The parameters HOMO-LUMO energies with nonlinear optical (NLO) properties are computed. The results indicate good agreement cor-relations of experimental and theoretical data so that compound Z1 prove to have good NLO properties. The NLO properties of the compound Z1 are examined under excitation with a 473 nm, cw, low power laser beam via two techniques viz., diffraction patterns (DPs) and the standared Z-scan techniques. The nonlinear refractive index (NLRI), n2, of compound Z1 is estimated by the two techniques were as high as n2 value of 3.03×10-11 m2/W is obtained at the maximum power input due to the DPs. Both static and dynamic all –optical switching (SAOS and DPOS) are tested using 473 nm and 532 nm cw low power laser beams.

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Section: Dft Studymentioning

confidence: 99%

Studies of the nonlinear optical properties of a synthesized Schiff base ligand using visible cw laser beams

Fadhil,

Hassan,

Hussein

et al. 2024

Phys. Scr.

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show abstract

“…In other words, we need to assess the material's ability to double the frequency of incident light. Several materials can generate SHG efficiently [6][7][8][9][10][11], but organic compounds are best suited for optical communications due to their intrinsic ultra-fast polarization response. In fact, optical nonlinearities, such as optical switching and regeneration, can provide a massive speed advantage over electronic techniques.…”

Section: Introductionmentioning

confidence: 99%

Pseudo-Stilbene- and Azobenzene-Type Systems for Optical Frequency Conversion: Estimating the First-Order Molecular Hyperpolarizability

Araújo,

Rodrigues,

Alencar

et al. 2024

Photonics

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This study investigates the potential of a set of pseudo-stilbene and azobenzene molecular structures to become optical frequency converters for optical communications based on a detailed exploration of the first-order molecular hyperpolarizability (βHRS), which is the microscopic counterpart of second harmonic generation (SHG). βHRS values were obtained via quantum chemical calculations using the Gaussian 16 software package in solvent and gas-phase media at different wavelengths, i.e., 1064 nm, 1310 nm, and 1510 nm. The latter two wavelengths are of particular interest for optical communications. Our study focused on discerning how the molecular structure influences the βHRS response, explicitly highlighting the influence of the azomethine group (CH=N). The results revealed that the molecular planarity, affected by this group, plays a crucial role in modulating the optical properties. The highest βHRS value in a solvent medium using the CAM-B3LYP/6-311+G(2d,p) level of theory achieved in this work was around 1400 ×10−30cm4startvolt−1, four orders of magnitude higher than KDP (0.2 ×10−30cm4startvolt−1), which is a reference in SHG experiments at 1064 nm. The highest calculated βHRS value at the same level of theory and solvent at 1310 nm and 1550 nm was 631 × 10−30cm4startvolt−1 and 456 × 10−30cm4startvolt−1, respectively. All these values belong to molecular structures with azo-coupling with donor (4-NMe2) and acceptor (4′-NO2) peripheral groups, designated as AB-3.

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Unveiling nonlinear optical behavior in benzophenone and benzophenone hydrazone derivatives

Araújo,

Abegão,

Ribeiro

et al. 2024

Appl. Phys. B

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Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: Towards new NLO materials

Cited by 14 publications

References 35 publications

Studies of the nonlinear optical properties of a synthesized Schiff base ligand using visible cw laser beams

Studies of the nonlinear optical properties of a synthesized Schiff base ligand using visible cw laser beams

Pseudo-Stilbene- and Azobenzene-Type Systems for Optical Frequency Conversion: Estimating the First-Order Molecular Hyperpolarizability

Unveiling nonlinear optical behavior in benzophenone and benzophenone hydrazone derivatives

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