Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: A DFT based comparative study |
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Authors: | Sankarlal Ash Sankar Prasad De Santanu Pyne Ajay Misra |
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Institution: | (1) Department of Chemistry and Chemical Technology, Vidyasagar University, Midnapore, 721 102, W.B, India; |
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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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Keywords: | |
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