Autor según el artículo: Pérez-Soto R; Besora M; Maseras F
Departamento: Química Física i Inorgànica
Autor/es de la URV: Besora Bonet, Maria
Palabras clave: Clean water and sanitation
Resumen: 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.
Áreas temáticas: 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
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15237060
Direcció de correo del autor: maria.besora@urv.cat
Identificador del autor: 0000-0002-6656-5827
Fecha de alta del registro: 2024-11-16
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Organic Letters. 22 (8): 2873-2877
Referencia de l'ítem segons les normes 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
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2020
Tipo de publicación: Journal Publications
Repositori URV