Abstract

PUMACHAGUA, R. et al. Estudio teórico de las propiedades estructurales y reactividad para los sistemas cis y trans-2R-butadieno (R=H, OH, NH₂ y CN)Theoretical study of structural properties and reactivity for systems cis and trans-2R-butadiene (R = H, OH, NH₂ and CN). Rev. Soc. Quím. Perú [online]. 2010, vol.76, n.1, pp.92-100. ISSN 1810-634X.

In this paper we study the structural details, such as angles and bond distance, the global properties such as energy, chemical potential (μ), molecular hardness (η), electrophili index (ω) and dipole moment, in addition to local properties as the Fukui functions (ƒ+(r), ƒ-(r)) to determine the active sites of cis-and trans-2R-butadiene (R = H, OH, NH and CN). Molecules were optimized to levels of Hartree Fock and the Density Functional Theory was also carried out the vibrational study of the systems. It was found that the molecules cis-butadiene and trans-butadiene are the most reactive, and present the maximum local reactivity on carbons 1 and 4.

Keywords : molecular vibration; theory of the functional ones of the density; function of Fukui; cis; trans-butadiene.

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