Effect of different substituted groups on excited state intramolecular proton transfer of BOHMB

• DOI: 10.1002/jccs.202300404
• Publication Date: 2024-05-01T09:54:42Z
• Authors: Yaodong Song; Qianting Wang
• Keywords: 02 engineering and technology; 0210 nano-technology

Abstract The photophysical features of 3‐(benzo[d]oxazol‐2‐yl)‐2‐hydroxy‐5‐methoxy benzaldehyde (BOHMB) were investigated through experimental (J. Phys. Chem. A 2019, 123, 10,246–10,253) and theoretical (Spectrochimica Acta Part A: Molecular Biomolecular Spectroscopy 2022, 266, 120,406) methods. However, the effect substituent groups on excited state proton transfer process has not been studied. In this work, intramolecular (ESIPT) dynamics properties BOHMB with different by density‐functional theory (DFT) time‐dependent DFT (TDDFT) methods at CAM‐B3LYP/6‐311G(d,p) level. primary parameters related to hydrogen bonding infrared vibration frequency obtained understand ESIPT derivatives. results indicate that excited‐state bond (ESIHB) strengthening behaviors, O1–H2···O3 for 1a in S 1 is strongest among From calculated potential energy curves, it can be inferred substitution position NH 2 NO will regulate barrier thus affect process. molecular absorption peak fluorescence are affected substituting positions.