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vol.36 número3Teoría funcional de la densidad: estudio asistido por computadora de los espectros de RMN ¹H y 13C del 4-hidroxi-3-(3'-metil-2'-butenil) acetofenona aislada de Senecio Graveolens y su derivado sintetizado por microondas, 4'-hidroxi-3'-(3-metil-2-butenil) chalconaCaracterización mineralógica y cristaloquímica de zeolitas naturales bolivianas índice de autoresíndice de materiabúsqueda de artículos
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Revista Boliviana de Química

versión On-line ISSN 0250-5460

Resumen

GONZALEZ HERRERA, Rolvideer J.; MARTINEZ-RAMIREZ, Karen R.  y  FRANCO FRINGS, Marcos A.. Primary reactions of hydrogen abstraction from trans-1,3-butadiene by using radical hydroxyl. Rev. Bol. Quim [online]. 2019, vol.36, n.3, pp. 115-125. ISSN 0250-5460.

Abstract The abstraction channels of 1,3-butadiene (C4H6) hydrogens by radical hydroxyl have been theoretically investigated, in their fundamental electronic state, in the gas phase and under normal conditions of pressure and temperature. A study of the C4H6 rotamers was performed, having found that the trans conformer is 12,3 kJ / mol more stable than the cis forra Three different C4H6 hydrogen abstraction channels were determined, due to the presence of its three chemically non-equivalent protons. All molecular structures involved in each reactive channel were characterized, confirmed by their vibrational frequencies, intrinsic reaction coordinate (IRC) and transition vectors. The density functional method (DFT) was used, with the hybrid functional B3LYP and Dunning base aug-cc-pVTZ, incorporated in the Gaussian 03 package. In all cases the energy was extrapolated to the base limit Complete (CBS) using a exponential method and applying zero point energy corrections (ZPE). Negative activation energies are reported for the three reaction channels and the formation of post-reactive complexes.

Palabras clave : Butadiene; hydrogen abstraction; conformers; DFT; theoretical study.

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