Articles producció científica> Química Física i Inorgànica

The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

  • Datos identificativos

    Identificador: imarina:6248136
    Autores:
    Pérez-Soto RBesora MMaseras F
    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.
  • Otros:

    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
    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.orglett.0c00367
    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
    DOI del artículo: 10.1021/acs.orglett.0c00367
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2020
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Biochemistry,Chemistry, Organic,Organic Chemistry,Physical and Theoretical Chemistry
    Clean water and sanitation
    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
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