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Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution

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Abstract

In the current work, we use a combination of Monte Carlo (MC) simulation and the Intermediate Neglect of Differential Overlap/Spectroscopic-Configuration Interaction (INDO/S–CI) scheme to investigate the solvent effects on the electronic absorption spectrum of piceatannol molecule in methanolic solution. The investigation was conducted by carrying out a posteriori INDO/S–CI calculations on 125 statistically relevant configurations produced by the MC simulation. Furthermore, a careful study of hydrogen bonds formed in the course of the MC simulation was performed. In general, our results are in very good agreement with the available experimental result.

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  1. Programa de Pós-Graduação em Física, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, 66075-110, Belém, Pará, Brazil

    T. Andrade-Filho, Hardiney S. Martins & Jordan Del Nero

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  1. T. Andrade-Filho
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  2. Hardiney S. Martins
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  3. Jordan Del Nero
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Correspondence to T. Andrade-Filho.

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Andrade-Filho, T., Martins, H.S. & Del Nero, J. Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution. Theor Chem Account 121, 147–153 (2008). https://doi.org/10.1007/s00214-008-0457-0

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