Suresha S, Shilpa G M, Mohsen Q, Alsuhaibani Amnah Mohammed, Pandurangappa C, Prabhala Pavankumar, Thippeswamy M S
Department of Physics, Government First Grade College, Santebennur, Karnataka, 577552, India.
Department of Physics, Sir M. V Government Science College, Bhadravathi, Karnataka, 577301, India.
J Fluoresc. 2025 May 15. doi: 10.1007/s10895-025-04337-4.
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.
在本研究中，使用理论和实验技术研究了深蓝色荧光5-苯基-4-对甲苯磺酰基恶唑（5POX）的光物理性质。在各种溶剂中记录了该荧光团的吸收光谱和荧光光谱。由于π→π*跃迁，斯托克斯位移呈现红移行为。利用溶剂化显色位移技术和溶剂化显色相关性，如Lippert、Bakhshiev、Kawski-Chamma-Viallet的方法以及溶剂极性方程，凭经验获得了基态和激发态偶极矩。5POX分子的激发态偶极矩大于基态偶极矩，表明激发态极性增加。还使用高斯09 W软件通过从头算计算了基态偶极矩、穆利肯电荷、HOMO-LUMO能量和分子静电势图。此外，利用理论获得的HOMO-LUMO能量估算了GCRD参数，表明合成的分子具有高亲电性和化学稳定性。总体而言，结果表明5POX可能适用于深蓝色有机发光二极管。
