Author, as appears in the article.: Pérez-Soto R; Besora M; Maseras F
Department: Química Física i Inorgànica
URV's Author/s: Besora Bonet, Maria
Keywords: Clean water and sanitation
Abstract: DFT calculations and microkinetic simulations are applied to the reproduction of previously reported experimental results on the evolution of product concentration versus time in the condensation reaction of n-butylamine and benzaldehyde. The mechanism is complicated by the role played by water impurities as proton shuttles. Several functionals and other approaches are tested, yet good agreement is only achieved upon the usage of an adjustment consisting of a directed biasing of the computed DFT free energies.
Thematic Areas: Química Physical and theoretical chemistry Organic chemistry Medicina ii Medicina i Materiais Interdisciplinar General medicine Farmacia Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, organic Biotecnología Biodiversidade Biochemistry
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15237060
Author's mail: maria.besora@urv.cat
Author identifier: 0000-0002-6656-5827
Record's date: 2024-11-16
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/acs.orglett.0c00367
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Organic Letters. 22 (8): 2873-2877
APA: Pérez-Soto R; Besora M; Maseras F (2020). The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction. Organic Letters, 22(8), 2873-2877. DOI: 10.1021/acs.orglett.0c00367
Article's DOI: 10.1021/acs.orglett.0c00367
Entity: Universitat Rovira i Virgili
Journal publication year: 2020
Publication Type: Journal Publications
Repositori URV