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

## 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.

## Key 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 the effect of solvents on chemical parameters. In light of
the obtained data, Natural localized molecular orbital (NLMO), atoms
in molecules (AIM), and natural bond orbital (NBO) analyses were done
to determine the stability and UV filtering capacity of the molecules.
Additionally, topological and Fukui investigations were included.
Molecular docking, ADME (absorption, delivery, metabolism, and excretion)
properties, and Hirshfeld surface analysis were conducted. Finally,
with the help of the theoretical data obtained, the results in different
solvent environments are interpreted and compared with each other.