A Comprehensive Study on the Photophysical Properties and Solvatochromic Behavior of Fluorescent Oxazole for Deep Blue OLED Applications.

Abstract

In this study, the photophysical properties of deep blue fluorescent 5-phenyl-4-tosyloxazole (5POX) was investigated using both theoretical and experimental techniques. The absorption and fluorescence spectra of the fluorophore were recorded in various solvents. The Stokes shift exhibited bathochromic behavior due to a π→π* transition. Ground and excited state dipole moments were empirically obtained utilizing the solvatochromic shift technique and solvatochromic correlations, such as Lippert's, Bakhshiev's, Kawski-Chamma-Viallet's, and solvent polarity equations. The excited state dipole moment of the 5POX molecule is greater than the ground state dipole moment, indicating increased polarity in the excited state. Ground state dipole moments, Mullikan charges, HOMO-LUMO energies, and molecular electrostatic potential maps were also computed using ab initio calculations with Gaussian 09 W software. Additionally, GCRD parameters were estimated using theoretically obtained HOMO-LUMO energies, suggesting that the synthesized molecules possess high electrophilicity and chemical stability. Overall, the results suggest that 5POX may be suitable for application in deep blue OLEDs.