STUDY OF REACTIVITY IN PHENOL MOLECULES THROUGH THE FUKUI FUNCTION

  • Carlos A. Sernaqué
  • Luis G. Calvo
  • Rodolfo Pumachagua
DOI: https://doi.org/10.37761/rsqp.v80i2.154
Keywords: Functional of density theory, Fukui function, phenol, character nucleophilic

Abstract

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.

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Author Biographies

Carlos A. Sernaqué

Federico Villarreal National University, Faculty of Natural and Mathematical Sciences, Theoretical Chemistry Laboratory, Jr. Chepen s / n (El Agustino) Peru.

Luis G. Calvo

Federico Villarreal National University, Faculty of Natural and Mathematical Sciences, Theoretical Chemistry Laboratory, Jr. Chepen s / n (El Agustino) Peru.

Rodolfo Pumachagua

Federico Villarreal National University, Faculty of Natural and Mathematical Sciences, Theoretical Chemistry Laboratory, Jr. Chepen s / n (El Agustino) Peru.

Published
2014-06-30
Issue
Vol. 80 No. 2 (2014): Journal of Sociedad Química Del Perú
Section
Artículos

Copyright (c) 2014 Sociedad Química del Perú

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This work is licensed under a Creative Commons Attribution 4.0 International License.

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