AI Article Synopsis
- The study analyzed potential energy (PE) curves for intramolecular proton transfer in 3-hydroxy-flavone (3HF) and 5-hydroxy-flavone (5HF) using advanced computational methods (DFT/B3LYP and TD-DFT/B3LYP).
- The findings indicated that ground state intramolecular proton transfer is not viable for either compound, but excited state calculations support this process in excited states for both 3HF and 5HF.
- Differences in the emission processes of the excited states for 3HF and 5HF were attributed to the electron distribution in their enol and keto tautomers.
Article Abstract
Potential energy (PE) curves for the intramolecular proton transfer in the ground (GSIPT) and excited (ESIPT) states of 3-hydroxy-flavone (3HF) and 5-hydroxy-flavone (5HF) were studied using DFT/B3LYP (6-31G (d,p)) and TD-DFT/B3LYP (6-31G (d,p)) level of theory respectively. Our calculations suggest the non-viability of ground state intramolecular proton transfer for both the compounds. Calculated PE curves of 3HF for the ground and excited singlet states proton transfer process explain its four state laser diagram. Excited states PE calculations support the ESIPT process to both 5HF and 3HF. The difference in ESIPT emission process of 3HF and 5HF have been explained in terms of HOMO and LUMO electron distribution of the enol and keto tautomer of these two compounds.
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| http://dx.doi.org/10.1007/s00894-009-0578-y | DOI Listing |
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