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

Baseia, B.; Osório, Francisco A. P.; Lima, Larissa Ferreira; Valverde, Clodoaldo

doi:10.3390/cryst7060158

Cited by 25 publications

(9 citation statements)

References 39 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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“…Moreover, the linear and nonlinear optical parameters of the FCH crystal were calculated using the supermolecule (SM) [24][25][26][27][28][29][30] approach at DFT/CAM-B3LYP/6-311++G(d,p) level as a function of the electric eld frequency. The third-order nonlinear susceptibility (c (3) ) was calculated, and the obtained result for FCH (369.294 Â 10 À22 m 2 V À2 ) was compared with one for another organic crystal.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

et al. 2020

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“…Density functional theory (DFT) and other methods in quantum chemistry have proved to be highly successful in describing structural and electronic properties, as the molecular polarizabilities and hyperpolarizabilities, static and dynamic in a vast class of materials from atoms and molecules to simple crystals. 10,11,[26][27][28][29][30][31][32][33][34][35][36][37] The carboxylic acid derivative (CAD) studied in this work is the (E)-pent-2-enoic acid with structural formula C 5 H 8 O 2 ( Figure 1); it was synthesized and structurally characterized by Tim Peppel et al. 23 Through an ab initio approach the dipole moment, the linear polarizability and the first and second hyperpolarizabilities have been calculated.…”

Section: Introductionmentioning

confidence: 99%

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

Valverde

Castro²,

Vaz³

et al. 2018

ACSi

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We report a study of the structural and electrical properties of a carboxylic acid derivative (CAD) with structural formula C 5 H 8 O 2 ((E)-pent-2-enoic acid). Using the Møller-Plesset Perturbation Theory (MP2) and the Density Functional Theory (DFT/CAM-B3LYP) with the 6-311++G(d,p) basis set the dipole moment, the linear polarizability and the first and second hyperpolarizabilities are calculated in presence of static and dynamic electric field. Through the supermolecule approach the crystalline phase of the carboxylic acid derivative is simulated and the environment polarization effects on the electrical parameters are studied. Static and dynamic estimation of the linear refractive index and the third-order nonlinear susceptibility of the crystal are obtained and compared with available experimental results. The characteristic vibrational modes and functional groups present in CAD were analyzed by Fourier Transform Infrared Spectrum (FT-IR) in the region of 400-4000 cm-1. Through the Hirshfeld surface analysis the molecular structure and the vibrational modes properties of the CAD crystal are explored. The effects of solvent medium on the molecular properties are taken into account through the Polarizable Continuum Model (PCM). Also, the frontiers molecular orbitals, the band gap energy, and the global chemical reactivity descriptors are discussed. All the properties studied suggest that the present material may be considered for nonlinear optical material.

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

Cited by 25 publications

References 39 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

Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

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