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Phase Equilibria for Quaternary Mixtures in Esterification Reaction Systems
(Planta Piloto de Ingeniería Química, 2003-09)
This paper examines the effect of the simultaneous chemical and phase equilibrium on the conceptual design of reactive distillation processes. Esterification of acetic acid with methanol, ethanol and butanol are examined. ...
Computing the Fukui Function in solid-state chemistry: application to alkaline earth oxides bulk and surfaces
(American Chemical Society, 2020)
Fukui functions (FFs) are chemical descriptors that are useful to explain the reactivity of systems toward electron transfer. Whereas they have been widely employed for molecules, their application to extended systems is ...
Sensing the quantized reactivity of graphene
(2021-09-08)
We demonstrated that the variations measured in the quantum capacitance of single-layer graphene, envisioned here as a conceptual molecular model, depend on the chemical reactivity of the molecule and can be used as an ...
Chemical reactivity in ionic liquids: Nitroso group transfer from N-nitrososulfonamide
(Royal Society of Chemistry, 2006-12)
Nitroso group trnsfer in ionic liquids exhibits good correlation with the polarity parameters of the ionic liquid, showing that the amine nucleophililicity in no increased on going from water to the ionic liquid
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(Wiley, 2017)
The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...
Modeling of Phase and Chemical Equilibrium on the Quaternary System Acetic Acid, n-Butanol, Water and n-ButylAcetate
(The Berkeley Electronic Press, 2009-09)
The correlation of the data for phase and chemical equilibrium in acetic acid-n-butanol-watern- butylacetate is presented. The azeotropic properties, the topological structure and the existence of a reactive azeotrope are ...