ArticleJournal of molecular modeling2010
Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: a DFT based comparative study.
Article in Journal of molecular modeling, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- MALDI Matrix: Origins, Innovations, and Frontiers.Chemical reviews · 2026Review
- Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach.Journal of molecular modeling · 2024Article
- Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin.Molecules (Basel, Switzerland) · 2021Article
- Polyphenolic compounds as electron shuttles for sustainable energy utilization.Biotechnology for biofuels · 2019Review
- Tuning ESIPT fluorophores into dual emitters.Chemical science · 2016Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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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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Registered trials
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