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A theoretical analysis of excited state proton transfer in 3-hydroxyflavone. Promoting effect of a low frequency bending mode

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Abstract

The dynamical properties of excited state intramolecular proton transfer in 3-hydroxyflavone have been analyzed on the basis of the time evolution of the quantum states of the two isomeric forms. Potential energy surfaces have been computed at the MNDO/AM1 level. The results shed light on the essential features of the proton transfer mechanism: in particular, the rapidity of the process is to be attributed to the promoting effect of a low frequency bending vibration, which shortens the distance between donor and acceptor atoms.

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Authors and Affiliations

  1. Cattedra di Chimica Teorica, Università Federico II di Napoli, via Mezzocannone 4, 80134, Napoli, Italy

    Andrea Peluso, Carlo Adamo & Giuseppe Del Re

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  1. Andrea Peluso
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  2. Carlo Adamo
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  3. Giuseppe Del Re
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Peluso, A., Adamo, C. & Del Re, G. A theoretical analysis of excited state proton transfer in 3-hydroxyflavone. Promoting effect of a low frequency bending mode. J Math Chem 10, 249–274 (1992). https://doi.org/10.1007/BF01169177

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