Abstract

GONZALEZ HERRERA, Rolvideer J.; MARTINEZ-RAMIREZ, Karen R.  and  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.

Keywords : Butadiene; hydrogen abstraction; conformers; DFT; theoretical study.

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