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Eleonora Echegaray

Researcher at Pontifical Catholic University of Chile

Publications -  11
Citations -  394

Eleonora Echegaray is an academic researcher from Pontifical Catholic University of Chile. The author has contributed to research in topics: Tensor & Cauchy stress tensor. The author has an hindex of 9, co-authored 11 publications receiving 324 citations. Previous affiliations of Eleonora Echegaray include McMaster University.

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Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

Eleonora Echegaray, +1 more
- 23 Oct 2008 - 
TL;DR: It turns out that the chlorine substitution is mainly driven by polarization effects and characterized by through bond interactions while intermolecular charge transfer dominates the fluorine exchange reaction, that is characterized byThrough space interactions.
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Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density

Alfredo Guevara-García, +5 more
- 21 Jun 2011 - 
TL;DR: The eigenvectors of the electronic stress tensor can be used to identify where new bond paths form in a chemical reaction, and the gradient-expansion-approximation suggests using the eigenvalues of the second derivative tensor of the electron density instead.
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The reaction electronic flux in chemical reactions

María Luisa Cerón, +4 more
- 23 Nov 2011 - 
TL;DR: In this paper, a quantitative theory introducing new descriptors for characterizing reaction mechanisms is presented in detail and three illustrative examples are revisited, including nucleophilic substitution reactions and methanol decomposition reaction by copper oxide.
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In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

Eleonora Echegaray, +9 more
- 01 Jul 2013 - 
TL;DR: The highest occupied molecular orbital (HOMO) controls the location of the regions where the Fukui function is negative, supporting the postulate that negative values of the FukUI function are associated with orbital relaxation effects and nodal surfaces of the frontier orbitals.
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Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux

Santanab Giri, +6 more
- 01 Oct 2012 - 
TL;DR: Three different type of reaction mechanisms with two different types of transition states, leading to two different products are investigated, found to play a crucial role in this reaction.