Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

Rodrigues, Rosemberg F. N.; Almeida, Leonardo R.; Santos, Florisberto Garcia dos; Carvalho, Paulo S.; Souza, Wanderson C de; Moreira, Kleber S.; Aquino, Gilberto L. B.; Valverde, Clodoaldo; Napolitano, Hamilton B.; Baseia, B.

doi:10.1371/journal.pone.0175859

Cited by 30 publications

(11 citation statements)

References 79 publications

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“…Here we consider a single BRC molecule and through the CHELPG scheme the crystalline environment polarization is simulated by considering the atoms that surrounding the BRC molecule as point charges. The SM approach was used in several theoretical works ,,− ,− and the obtained results were found close to the experimental ones. Particularly in ref , the DFT/CAM-B3LYP/6-311++G(d,p) results for the nonlinear third-order susceptibility for a chalcone derivative have described satisfactorily the Z -scan experimental result of Prahbu et al…”

Section: Theoretical Calculations: Linear and Nonlinear Optical Prope...supporting

confidence: 62%

Chalcone as Potential Nonlinear Optical Material: A Combined Theoretical, Structural, and Spectroscopic Study

et al. 2019

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In this work, we propose the synthesis of a novel bromine chalcone (E)-3-(2-bromophenyl)-1-(2-((phenylsulfonyl)amine))phenyl)prop-2-en-1-one (BRC) that has been crystallized by the slow evaporation technique. The second-order molecular optical scattering and two-photon absorption(2PA) spectrum of the BRC molecule dissolved in dimethyl sulfoxide (DMSO) were evaluated by using hyper-Rayleigh scattering and the femtosecond tunable Z-scan techniques. The first-order hyperpolarizability of BRC dissolved in DMSO was estimated by using a simplified two-level model, in which one- and two-photon absorption parameters were used as input information to the model. The BRC crystal was characterized from single-crystal X-ray diffraction (XRD) and spectroscopy analyzes. Also, the thermogravimetric analyses and the fluorescence spectra were obtained. In addition, an ab initio calculation method, which includes the Møller–Plesset perturbation theory (MP2) and the density functional theory (DFT) at the CAM-B3LYP level, was used to estimate the crystal linear refractive index and the third-order electric susceptibility. Also, the average first hyperpolarizability of BRC molecules dissolved in DMSO was calculated and compared with the experimental results. The obtained values are good and qualify the BRC crystal as a potential candidate for application in nonlinear optical devices.

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Section: Theoretical Calculations: Linear and Nonlinear Optical Prope...supporting

confidence: 62%

Chalcone as Potential Nonlinear Optical Material: A Combined Theoretical, Structural, and Spectroscopic Study

et al. 2019

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“…When we compare our results for the second hyperpolarizability (crystal) with those of a recent work on the crystal (E)-4-(3-fluorobenzyloxy)-N -benzylidenebenzohydrazide [22], we see that our results are greater by 23.80% and 17.70% for compound I and compound II, respectively.…”

Section: Discussionsupporting

confidence: 48%

“…The applicability of the SM approach is supported by its results close to the experimental ones [19][20][21]. Several recently published works use this technique due to the rapid convergence of NLO properties [22][23][24][25][26][27]. In the SM method, the atoms that form the surrounding molecules of the compounds are treated as point charges, since the interactions between molecules have a dominant electrostatic nature, taking into account long-range electrostatic effects [28,29].…”

Section: Methodsmentioning

confidence: 84%

Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives

et al. 2017

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Abstract:In this article, we study the electric properties of two coumarin derivatives whose difference stems from the change of substituents at 3-position of the pendant benzene ring (C 18 H 15 NO 3 ) and (C 18 H 15 NO 4 ). We use the supermolecule approach to deal with the molecules under the effect of the crystalline environment to calculate dipole moment, linear polarizability, and second-order hyperpolarizability, for the isolated and embedded molecules, including the static and dynamic cases and the presence of solvents. The (hyper) polarizabilities were derived from an iterative process and an ab initio computational procedure. In addition, we also calculated the HOMO-LUMO energies; at this point, the objective is to verify the effect of the exchange of substituents on the Band-Gap energy, an important parameter related to the excitation properties of coumarin compounds.

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“…The polarization of the crystalline environment was simulated by the supermolecule (SM) approach where the atoms of the molecules within the asymmetric unit are considered as point charges. This approach has been used in several works. − ,− In ref , the authors showed that SM approach simulates the dipole moment with results close to the experimental values and in refs and , the authors simulate the macroscopic properties χ (1) and χ (2) of the crystal, with results close to those of experiments. Other techniques to calculate the macroscopic properties χ (1) and χ (2) can also be cited, e.g., the works by Seidler and Champagne. , However, although the SM has provided good results, it is worth mentioning that other factors can also affect the nonlinear properties of the crystal.…”

Section: Experimental and Computational Proceduresmentioning

confidence: 79%

Using the Supermolecule Approach To Predict the Nonlinear Optics Potential of a Novel Asymmetric Azine

et al. 2018

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Organic molecules with electron acceptors or withdrawal substituents terminal at π-conjugated system are promising candidates to be explored as materials with high linear and nonlinear optical properties. On the basis of these features, a novel asymmetric azine (7E, 8E)-2-(3-methoxy-4-hydroxy-benzylidene)-1-(4nitrobenzylidene)hydrazineC 15 H 13 N 3 O 4 (NMZ) was synthesized. The molecular structure of NMZ was elucidated by X-ray crystallography and the supramolecular arrangement was analyzed from Hirshfeld surface methodology. An iterative electrostatic scheme using a super molecule approach, where neighboring molecules are represented by charge points, was employed to investigate optical dipole moment (μ), the linear polarization (α) and the first (β) and second (γ) hyperpolarizabilities. The NMZ crystallized in the centrosymetric space group P2 1 /n and packs viaand N•••π interactions. The macroscopic property of third order χ (3) found for the NMZ is 298.62 times greater than values reported for chalcone derivative (2E)-1-(3-bromophenyl)-3-[4 (methylsulfanyl)phenyl]prop-2en-1-one. The results for NMZ indicate a good nonlinear optical effect.

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Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

Cited by 30 publications

References 79 publications

Chalcone as Potential Nonlinear Optical Material: A Combined Theoretical, Structural, and Spectroscopic Study

Chalcone as Potential Nonlinear Optical Material: A Combined Theoretical, Structural, and Spectroscopic Study

Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives

Using the Supermolecule Approach To Predict the Nonlinear Optics Potential of a Novel Asymmetric Azine

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