Screening of benzophenone ultraviolet absorbers with high-efficiency light absorption capacity, low-permeability and low-toxicity by 3D-QSAR model

Xiao, Jiapeng; Liu, Yu

doi:10.1016/j.molliq.2021.118364

Cited by 14 publications

(1 citation statement)

References 52 publications

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“…However, the complexity of excited state PESs and the relevant computational cost often hinder the theoretical explorations on these novel molecular properties. Consequently, developing the efficient and reliable computational tools to assess the experimental observables became an increasing interest for the applications like molecular chromophores, − organic solar cell, ,,− photoswitch, and optical materials , by the computational chemistry community.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Predictions for the Experimental Photophysical Data Using the Featurized Schnet-Bondstep Approach

Hung

Cheng

et al. 2023

J. Chem. Theory Comput.

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An assessment of modifying the SchNET model for the predictions of experimental molecular photophysical properties, including absorption energy (ΔE abs), emission energy (ΔE emi), and photoluminescence quantum yield (PLQY), was reported. The solution environment was properly introduced outside the interaction layers of SchNET for not overly amplifying the solute–solvent interactions, particularly being supported by the changes of prediction errors between the presence and absence of the solvent effect. Two featurization schemes under the framework of the Schnet-bondstep approach, with featuring the concepts of reduced-atomic-number and reduced-atomic-neighbor, were demonstrated. These featurized models can consequently provide fine predictions for ΔE abs and ΔE emi with errors less than 0.1 eV. The corresponding predictions of PLQY were shown to be comparable to the previous graph convolution network model.

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Section: Introductionmentioning

confidence: 99%

Enhanced Predictions for the Experimental Photophysical Data Using the Featurized Schnet-Bondstep Approach

Hung

Cheng

et al. 2023

J. Chem. Theory Comput.

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Study on Synthesis, Optical properties and Application of Benzophenone derivatives

et al. 2022

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In this study, the mono-substituted and di-substituted benzophenone derivatives containing the ester group were synthesized by the reaction of dihydroxy benzophenone with acyl chloride. Their structures were characterized by 1 H NMR and 13 C NMR and their optical properties and application in ultraviolet curable coatings were studied. The mono-substituted compounds can be used as UV absorbers and do not participate in the curing of the free radical system during UVcuring, enhancing the light stability of coatings and cured coatings and facilitating the storage of UV-curable coatings. The di-substituted compounds can be used as photoinitiators for ultraviolet curable coatings and show good film morphology.

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Research Progress and Development Trend of Textile Auxiliaries

Ji,

Li,

Jin

et al. 2024

Fibers Polym

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Screening of benzophenone ultraviolet absorbers with high-efficiency light absorption capacity, low-permeability and low-toxicity by 3D-QSAR model

Cited by 14 publications

References 52 publications

Enhanced Predictions for the Experimental Photophysical Data Using the Featurized Schnet-Bondstep Approach

Enhanced Predictions for the Experimental Photophysical Data Using the Featurized Schnet-Bondstep Approach

Study on Synthesis, Optical properties and Application of Benzophenone derivatives

Research Progress and Development Trend of Textile Auxiliaries

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