Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones

Sallum, Lóide O.; Valverde, Clodoaldo; Andrade, Igor L. de; D’Oliveira, Giulio D. C.; Pérez, Caridad N.; Camargo, Ademir J.; Osório, Francisco A. P.; Fonseca, Tertius L.; Napolitano, Hamilton B.

doi:10.1039/d2nj00501h

Cited by 6 publications

(1 citation statement)

References 82 publications

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“…Since the pair of molecules in the unit cell is treated explicitly, the main part of the charge transfer is expected to be accounted for. This iterative procedure which consists in describing the inhomogeneous polarizing field of the surrounding molecules has been applied for estimating the linear and nonlinear susceptibilities of a series of nonionic organic crystals − In addition, a similar iterative approach has been successfully applied in the study of the polarization of organic molecules in solution. − …”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Understanding Nonlinear Optical Phenomena in N-Pyrimidinyl Stilbazolium Crystals via a Self-Consistent Electrostatic Embedding – DFT Approach

Medeiros,

Franco,

Osório

et al. 2024

ACS Omega

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Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to investigate the nonlinear optical (NLO) properties of phenolic N-pyrimidinyl stilbazolium cationic chromophore in its corresponding noncentrosymmetric crystals. Such a cationic chromophore, the OPR (4-(4-hydroxystyryl)-1-(pyrimidin-2-yl)pyridinium), consists of a strong electron donor, the 4-hydroxyphenyl group, and a strong electron acceptor, the N-pyrimidinylpyridinium group based on two electronwithdrawing groups. The in-crystal NLO properties were determined by applying a supermolecule approach in combination with an iterative electrostatic scheme, in which the surrounding molecules of a unit cell are represented by point charges. With CAM-B3LYP, our absolute estimates for the largest diagonal component of the second-order nonlinear susceptibility tensor of OPR-based crystals range from 64.00 to 80.34 pm/V in the static regime and from 162.09 to 175.52 pm/V at 1907 nm. These values are significant when compared to those of benchmark stilbazolium-based crystals. Furthermore, the third-order susceptibility, which is related to the nonlinear optical process of the intensity-dependent refractive index, is also significant compared to the results for other organic crystals, such as chalcone derivatives. With TD-CAM-B3LYP, the two-state model effectively explains the similarity in the first hyperpolarizability values in the crystalline phase. This similarity arises from the combination of the oscillator strength and the charge transfer of the crucial transition. Therefore, phenolic organic salt crystals show great promise for various nonlinear optical applications.

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Section: Methodology and Computational Detailsmentioning

confidence: 99%

Understanding Nonlinear Optical Phenomena in N-Pyrimidinyl Stilbazolium Crystals via a Self-Consistent Electrostatic Embedding – DFT Approach

Medeiros,

Franco,

Osório

et al. 2024

ACS Omega

Self Cite

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Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis

Athmani,

Direm,

Osório

et al. 2024

J Mol Model

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Synthesis, characterization, and supramolecular analysis of a novel chalcone derivative: exploring nonlinear optical applications

Costa,

Santos,

Queiroz

et al. 2024

Rend. Fis. Acc. Lincei

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Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones

Abstract: Two new isostructural halogenated dihydroquinolinones were synthesized and characterized by single crystal X-ray diffraction. A detailed isostructural analysis of the electronic and optical properties is presented using density functional theory...

Cited by 6 publications

References 82 publications

Understanding Nonlinear Optical Phenomena in N-Pyrimidinyl Stilbazolium Crystals via a Self-Consistent Electrostatic Embedding – DFT Approach

Understanding Nonlinear Optical Phenomena in N-Pyrimidinyl Stilbazolium Crystals via a Self-Consistent Electrostatic Embedding – DFT Approach

Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis

Synthesis, characterization, and supramolecular analysis of a novel chalcone derivative: exploring nonlinear optical applications

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