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

  • Identification data

    Identifier: imarina:6248136
    Authors:
    Pérez-Soto RBesora MMaseras F
    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.
  • Others:

    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: Hashtag Etiqueta «#» @uroweb @residentesaeu @infoAeu
    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: 2023-02-19
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.orglett.0c00367
    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
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1021/acs.orglett.0c00367
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2020
    Publication Type: Journal Publications
  • Keywords:

    Biochemistry,Chemistry, Organic,Organic Chemistry,Physical and Theoretical Chemistry
    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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