Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters
Feride Akman, Buşra Kutlu
TL;DR
This study uses quantum chemistry and computational methods to analyze and compare the stability and performance of organic UV filters in different solvents.
Contribution
The paper introduces a comprehensive theoretical framework combining DFT, TD-DFT, and molecular analyses to evaluate UV filter behavior in various solvent environments.
Findings
Solvent environments significantly affect the absorption and excitation properties of UV filters.
FMO and MEP analyses reveal reactivity differences among the selected UV filters.
Hirshfeld surface and NBO analyses provide insights into molecular stability and UV filtering capacity.
Abstract
This study aimed to find a theoretical solution to the problem of photochemical instability of organic UV filters by changing the solvent environments. For this purpose, the four most important organic filters containing UV-sensitive groups, such as oxybenzone, avobenzone, octinoxate, and padimate O, were first selected, and the theoretically optimized geometries were determined by the density functional theory (DFT) method using the B3LYP/6-31G(d,p) basis set. Frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) analyses were conducted to reveal differences in the reactivities of the molecules. The oscillator strengths, absorption wavelengths, and excitation energies in gas, water, ethanol, and n-hexane phases were determined with the help of the conductor-like polarizable continuum model (CPCM) and time-dependent density functional theory (TD-DFT) to study…
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Taxonomy
TopicsPhotochemistry and Electron Transfer Studies · Organic Chemistry Cycloaddition Reactions · Free Radicals and Antioxidants