Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters.

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

SUBMITTER: Akman F 

PROVIDER: S-EPMC12019759 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature