Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about C16H9Br. Formula: https://www.ambeed.com/products/1714-29-0.html.
As the most studied and widely used chiral ligands, C16H9Br have been rapidly developed in recent decades due to their simple synthesis, easy modification, and the ability to achieve excellent results in multiple reactions. Formula: https://www.ambeed.com/products/1714-29-0.html.
The excited-state intramolecular proton transfer (ESIPT) process of 6-amino-2-(2 ‘-hydroxyphenyl) benzoxazole (6A-HBO) was investigated using density functional theory and time-dependent density functional theory methods with B3LYP and TZVP basis sets. n-Heptane, dichloromethane, methanol, and acetonitrile were chosen as a series of polar solvents in calculations using the IEFPCM model. To obtain a more comprehensive ESIPT mechanism, we constructed the S-0 and S-1 states’ potential energy surfaces (PESs) by incrementally twisting the OH bond and increasing the distance of O-H bond. Based on the analysis of the bond lengths, the IR vibrational spectra, and the frontier molecular orbits (MOs), the intramolecular hydrogen bonding (OH…N) is clearly strengthened, and the charge is redistributed in the S-1 state. The results of calculated absorption spectrum are in accord with the experimental data. The fluorescence spectrum of 6A-HBO-enol showed a normal red shift, but the red shift of the 6A-HBO-keto is larger and increases with the solvent polarity, indicating a charge transfer. Analysis of the PESs indicates a lower potential energy barrier in S-1 state for the proton transfer from the O atom to the N atom, with the excited state potential barrier slightly decreasing with the increase of the solvent polarity.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about C16H9Br. Formula: https://www.ambeed.com/products/1714-29-0.html.
Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem