ArticleACS omega2025
A Study of the Effect of Light on the Structural and Electronic Properties of Propylene Glycol.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
3 authors.
Funding
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Abstract
In this study, the structural, electronic, optical, and spectroscopic properties of propylene glycol in its liquid state were investigated by using ethanol as a solvent. The analysis was conducted through Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT), employing the B3LYP functional in combination with the 6-311+G-(d,p) basis set. Calculations were performed using Gaussian 09 and GaussView 6.0 software, chosen for their high reliability and accuracy in molecular modeling. Optimized geometries of propylene glycol in both the ground state (prior to light exposure) and the excited state (following light exposure) were obtained to identify structural changes induced by photoexcitation, including variations in bond lengths and bond angles. The electronic properties were subsequently calculated to assess the chemical reactivity of the molecule. Furthermore, infrared (IR) and ultraviolet-visible (UV-Vis) spectra were simulated and compared with the experimental data. The strong agreement between theoretical and experimental results confirms the validity and reliability of the computational approach employed.
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Registered trials
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