Reply to the ‘Comment on “Topography of the Free Energy Landscape on the Claisen–Schmidt Condensation: Solvent and Temperature Effect in the Rate-Controlling Step”’ by N. D. Coutinho, H. G. Machado, V. H. Carvalho-Silva and W. A. da Silva, Phys. Chem. Chem. Phys., 2021, 23, 6738-Reference-Cited by-同舟云学术

Reply to the ‘Comment on “Topography of the Free Energy Landscape on the Claisen–Schmidt Condensation: Solvent and Temperature Effect in the Rate-Controlling Step”’ by N. D. Coutinho, H. G. Machado, V. H. Carvalho-Silva and W. A. da Silva, Phys. Chem. Chem. Phys., 2021, 23, 6738

Published:2021 Issue:38 Volume:23 Page:22202-22206
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Coutinho Nayara Dantas¹^ORCID,Machado Hugo Gontijo²^ORCID,Carvalho-Silva Valter Henrique²^ORCID,da Silva Wender Alves¹^ORCID

Affiliation:

1. Laboratory of Bioactive Compounds Synthesis N.T.S., University of Brasilia (IQ-UnB), Campus Universitário Darcy Ribeiro, Brasília, DF, Brazil

2. Modeling of Physical and Chemical Transformations Division, Theoretical and Structural Chemistry Group, Research and Graduate Center, Goias State University, 75132-903, Anapolis, Brazil

Abstract

New calculations improved by explicit-implicit hybrid treatment ensure that the overall iKIE > 1 does not exclude step R4 as a limiting-step and that the debate about the infallibility of the generalization of step R5 as RCS is reasonable.

Funder

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Fundação de Amparo à Pesquisa do Estado de Goiás

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02799A

Reference33 articles.

1. Topography of the free energy landscape of Claisen–Schmidt condensation: solvent and temperature effects on the rate-controlling step

2. The Complete Mechanism of an Aldol Condensation

3. The retroaldol reaction of chalcone

4. Kinetic isotope effects and how to describe them

5. Variational transition state theory: theoretical framework and recent developments

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