Synergistic impact of organic and inorganic features in carborane hybrids for nonlinear optics and solvent-tunable properties

Dalton Transactions, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Carborane-based systems, renowned for their distinctive electronic structure, have recently attracted significant attention in the design of organic–inorganic hybrid materials.

Язык: Английский

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Optimizing Nonlinear Optical and Photovoltaic Performance in Butterfly-Shaped Carbazole Vs. Borole Derivatives: An Implicit and Explicit Solvents-Driven Approach

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер unknown, С. 109043 - 109043

Опубликована: Апрель 1, 2025

Язык: Английский

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Optimizing Core Modifications for High‐Performance D‐A‐D Molecular Systems: a Multi‐Faceted Study on NLO Properties, Solvent Effects, Charge Transfer, and Photovoltaic Efficiency

Advanced Theory and Simulations, Год журнала: 2025, Номер unknown

Опубликована: Апрель 20, 2025

Abstract Developing materials with strong nonlinear optical (NLO) response is crucial for advancing optoelectronic technologies. This study investigates the electro‐optical behavior of thiadiazole‐based derivatives ( PAH‐P to PAH‐BTZ‐3 ), designed through central core modifications enhance NLO performance. Quantum chemical calculations were conducted using density functional theory (DFT) M06‐2X and 6‐311G** basis set. Among studied compounds, exhibited highest third‐order polarizability <γ> 1294.7 × 10 −36 esu, which ≈168 times greater than benchmark molecule para ‐nitroaniline p ‐NA). Solvent effects demonstrated Polarizable Continuum Model (PCM) Conductor‐like Screening (COSMO) showed a ≈2 increase in values compared gas phase. Frequency‐dependent analysis revealed maximum γ(−ω;ω,0,0) γ(−2ω;ω,ω,0) 3673.8 esu 7076 , highlighting resonance reabsorption. Frontier molecular orbital (FMO) displayed reduction energy gap from 5.80 eV 3.74 eV. UV‐visible spectra confirmed intramolecular charge transfer, red shift at 552 nm . Photovoltaic parameters, like open‐circuit voltage ranges 1.57 2.89 eV, indicate potential these compounds solar applications.

Язык: Английский

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Molecular Tailoring by furan and thiophene Heterocycles to optimize nonlinear optical and Photovoltaic Efficiency

Journal of Photochemistry and Photobiology A Chemistry, Год журнала: 2025, Номер unknown, С. 116496 - 116496

Опубликована: Май 1, 2025

Язык: Английский

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Systematic Computational Designing of Efficient Phenalene and Pyrene Based Derivatives to Tune the Optical and Nonlinear Optical Response

Journal of Fluorescence, Год журнала: 2025, Номер unknown

Опубликована: Май 20, 2025

Язык: Английский

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