Resumo

GONZALEZ, Carlos Daniel  e  GARRIDO ARRATE, Juan de Dios. A DFT/B3LYP/aug-cc-pVXZ preliminary study of 1-penten-3-ol. Rep. cient. FACEN [online]. 2020, vol.11, n.1, pp.19-31. ISSN 2222-145X.  https://doi.org/10.18004/rcfacen.2020.11.1.19.

In this work we used the Density Functional Theory (DFT) method to perform computational quantum calculations aimed at studying the ground electronic state of the 1-penten-3-ol and its conformers, as well as the ground electronic state of the radicals formed by the abstraction of a hydrogen from the VOC and by the addition of a chlorine atom to the carbon double bond of 1-penten-3-ol. The study was carried out using the functional B3LYP and dunning basis aug-cc-pVXZ with X = 2, 3 and 4. Six conformers of 1-penten-3-ol have been determined, four more than reported in the literature and also was determined the reaction paths and energetic profiles of the studied reactions. The results reporte in the present work agree reasonably well with experimental data and theoretical calculations reported previously.

Palavras-chave : volatile organic compounds; physical chemistry; quantum-mechanical modeling; 1-penten-3-ol; chlorine.

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