Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue

Vaz, Wesley F.; Custódio, Jean M. F.; Silveira, Rafael G.; Castro, Adailton N.; Campos, Carlos Eduardo Maduro de; Anjos, Murilo M.; Oliveira, Guilherme R.; Valverde, Clodoaldo; Baseia, B.; Napolitano, Hamilton B.

doi:10.1039/c6ra14961h

Cited by 36 publications

(15 citation statements)

References 45 publications

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“…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: 73%

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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Section: Methodsmentioning

confidence: 73%

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

et al. 2017

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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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“…[21][22][23][24] It was discovered that various applications with many properties of organic crystals transcend those of the inorganic ones. Studies of basic physics of nonlinear optical phenomena in solids remain extremely important for the field of nonlinear optics and for advances in technological communications.…”

Section: Introductionmentioning

confidence: 99%

Hirshfeld Surfaces and Nonlinear Optics on Two Conformers of a Heterocyclic Chalcone

Custódio¹,

Moreira²,

Valverde³

et al. 2017

J. Braz. Chem. Soc.

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Heterocyclic chalcones have been prominent in the scientific community due to various biological activities reported for these compounds. The structural knowledge of heterocyclic chalcones can help in the understanding of their mechanism of action. The Hirshfeld surfaces were used to study the supramolecular arrangement of two conformers present into asymmetric unit of the heterocyclic chalcone (2E)-3-(4-methylphenyl)-1-(pyridin-3-yl)-prop-2-en-1-one on crystalline state. In addition, the linear polarizability (α), the first hyperpolarizability (β||z), and the second hyperpolarizability (γ) of the conformers were calculated to get a better insight on the linear and nonlinear optical behaviors of these structures in presence of solvent medium, as well as their band-gap energies. The Hirshfeld surfaces confirmed the presence of C−H···N, C−H···O and C−H···C interactions in packaging stabilization. Finally, the 2D fingeprint plot was used to the quantification of contacts and indicated that there are both π···π and C−H···π interactions present in the compound.

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Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue

Abstract: This paper presents an extensive study of a new neolignane analogue using experimental and theoretical approach and brings highlights in solid state characterization and electronic properties.

Cited by 36 publications

References 45 publications

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

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

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

Hirshfeld Surfaces and Nonlinear Optics on Two Conformers of a Heterocyclic Chalcone

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