Insights into the linear and non-linear optical characteristics of substituted bi-naphthyl-2-pyrazolines

Donor/acceptor substitutions of a series of naphthyl bi-substituted 2-pyrazolines at accurate positions leads to large variations of their optical properties. An insightful discussion, supported by theoretical density functional theory (DFT) calculations, is presented on how the intrinsic polarizati...

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Bibliographic Details
Published in:New journal of chemistry 2024-11, Vol.48 (44), p.1879-18718
Main Authors: El Karout, Houda, Labassi, Chiraz, Waszkowska, Karolina, Fournier-Le Ray, Nicolas, Gatri, Rafik, Gauffre, Fabienne, Fihey, Arnaud, Sahraoui, Bouchta, Fillaut, Jean-Luc
Format: Article
Language:English
Subjects:
Charge transfer
Chemical Sciences
Density functional theory
Dipole moments
Harmonic generations
Optical properties
Substitutes
Theoretical density
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Summary:Donor/acceptor substitutions of a series of naphthyl bi-substituted 2-pyrazolines at accurate positions leads to large variations of their optical properties. An insightful discussion, supported by theoretical density functional theory (DFT) calculations, is presented on how the intrinsic polarization of the 2-pyrazoline core influences dipole moment, charge transfer, and optical properties, with distinct patterns based on substituent attachment enhancing either second or third harmonic generation. In particular, this study highlights the importance of the juxtaposition of electron-releasing sub-units within small molecules for modulating their second and third-order susceptibilities in PMMA films. The DFT calculations corroborated these experimental findings, underscoring the importance of substituent effects, enriching our understanding and enabling the development of novel materials with customizable optical functions. Donor/acceptor substituants in binaphthyl-2-pyrazolines significantly alter their optical properties. DFT calculations confirm that the arrangement of the electron-releasing units is key to modulating 2d- and 3rd-order susceptibilities in PMMA films.
ISSN:1144-0546
1369-9261
DOI:10.1039/d4nj03754e