DFT AND TD-DFT INVESTIGATIONON: PHOTOSTABILITY OF THE AVOBENZONE IN DIFFERENT SOLVENTS

Bouchekioua, Said; Zeroual, S; Meras, Ziad

Journal of Molecular and Pharmaceutical Sciences
Volume 1, Numéro 2, Pages 50-59
2022-08-31

Dft And Td-dft Investigationon: Photostability Of The Avobenzone In Different Solvents

Authors : Bouchekioua Said . Zeroual S . Meras Ziad .

Abstract

In this work, a detailed study of the structural, energetic and electronic properties of the avobenzone tautomers was carried out using the DFT method and its approach dependent on time (TDDFT). The B3LYP functional and 6-311G+ basis sets are used in our calculations. We have selected solvents employed in the cosmetic industry such as fatty acid (hexanoic acid), fatty alcohol (1-hexanol) and cyclohexane. They differ in terms of polarity and proticity. The objective of this study is to examine, from a theoretical point view, the effect and the influence of these solvents on the stability of avobenzone. We have demonstrated that the stability and the absorbance of avobenzone are solvent-dependent. The TDDFT study shows that the absorption spectrum of the 1.3 diketoavobenzone forms (1.3, D.K.A) is shifted down to the UVC region in hexanoic acid.