Abstract

SERNAQUE, Carlos A; CALVO, Luis G  and  PUMACHAGUA, Rodolfo. Study of reactivity in phenol molecules through the Fukui function. Rev. Soc. Quím. Perú [online]. 2014, vol.80, n.2, pp.97-107. ISSN 1810-634X.

In this paper we analyze the most stable structure and the evolution of the reactivity of local using the indices of Fukui in systems phenolic substituted in position-para as amending function based on different methods. The results explain the substitutions: Electrophilic and aromatic nucleophilic and acylation in phenolic systems. The calculations were carried out at a level: HF/3-21G, B3LYP/3-21G, B3LYP/6-31G(d) and MP2/6-31+G(d), established the level of calculation for each type of reaction studied.

Keywords : Functional of density theory; Fukui function; phenol; character nucleophilic.

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