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

  • Dades identificatives

    Identificador: imarina:6248136
    Autors:
    Pérez-Soto RBesora MMaseras F
    Resum:
    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.
  • Altres:

    Autor segons l'article: Pérez-Soto R; Besora M; Maseras F
    Departament: Química Física i Inorgànica
    Autor/s de la URV: Besora Bonet, Maria
    Paraules clau: Clean water and sanitation
    Resum: 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.
    Àrees temàtiques: 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
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 15237060
    Adreça de correu electrònic de l'autor: maria.besora@urv.cat
    Identificador de l'autor: 0000-0002-6656-5827
    Data d'alta del registre: 2024-11-16
    Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
    Enllaç font original: https://pubs.acs.org/doi/10.1021/acs.orglett.0c00367
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referència a l'article segons font original: Organic Letters. 22 (8): 2873-2877
    Referència 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 de l'article: 10.1021/acs.orglett.0c00367
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2020
    Tipus de publicació: Journal Publications
  • Paraules clau:

    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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