# A density functional theory study of a series of symmetric dibenzylideneacetone analogues as potential chemical UV-filters

**URL:** <https://community.materialssquare.com/t/a-density-functional-theory-study-of-a-series-of-symmetric-dibenzylideneacetone-analogues-as-potential-chemical-uv-filters/1064>\
**Category:** News\
**Created:** [December 18, 2024, 4:08pm UTC](https://community.materialssquare.com/t/a-density-functional-theory-study-of-a-series-of-symmetric-dibenzylideneacetone-analogues-as-potential-chemical-uv-filters/1064 "2024-12-18T16:08:24Z")\
**Posts on this page:** 1\
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**Author:** ![gabriele1](https://yyz1.discourse-cdn.com/flex003/user_avatar/community.materialssquare.com/gabriele1/32/20_2.png) [@gabriele1](https://community.materialssquare.com/u/gabriele1)\
**Post date:** [December 18, 2024, 4:08pm UTC](https://community.materialssquare.com/t/a-density-functional-theory-study-of-a-series-of-symmetric-dibenzylideneacetone-analogues-as-potential-chemical-uv-filters/1064/1 "2024-12-18T16:08:24Z")

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This study investigates the potential of symmetrical α,β-unsaturated ketones as chemical UV filters for sunscreen formulations. Using density functional theory (DFT) and experimental analysis, researchers evaluated the molecular properties and photostability of three compounds with different electron-donating substituents. Results indicated that the dimethylamino-substituted compound exhibited superior photostability under simulated UV radiation, making it a strong candidate for effective UV protection. Theoretical and experimental findings showed that solvent polarity impacts stability, with enhanced electron delocalization and reduced excited-state lifetimes in polar solvents. These findings demonstrate the utility of molecular modeling in improving sunscreen UV filters.

For more details, please continue reading the full article under the following link:

> **[A density functional theory study of a series of symmetric...](https://www.sciencedirect.com/science/article/pii/S2405844024159415)**
>
> The aim of this research was to provide valuable insights on symmetrical α,β-unsaturated ketones as potential chemical ultraviolet (UV) filters from e…

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In general, if you enjoy reading this kind of scientific news articles, I am always keen to connect with fellow researchers in materials science, including the possibility to discuss about any potential interest in the Materials Square cloud-based online platform ( [www.matsq.com](http://www.matsq.com) ), designed for streamlining the execution of materials and molecular modelling simulations!

The Materials Square platform in fact provides extensive web-based functionalities for computational chemistry/materials research and training/education purposes, as detailed also in the following PDF brochure: [https://www.materialssquare.com/wp-content/uploads/Materials\_Square\_Brochure\_2022-compressed\_1674181754.pdf](https://www.materialssquare.com/wp-content/uploads/Materials_Square_Brochure_2022-compressed_1674181754.pdf)

Many thanks for your interest and consideration,

Dr. Gabriele Mogni  
Technical Consultant and EU Representative of Virtual Lab Inc., the parent company of the Materials Square platform  
Website: [Home | Virtual Lab Inc.](http://www.virtuallab.co.kr/en/)  
Email: gabriele@simulation.re.kr

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