Autor según el artículo: Bandeira N., Bo C.

Departamento: Química Física i Inorgànica

Autor/es de la URV: Bo Jané, Carles

Palabras clave: Polyoxometalates Nanoreactor Molybdenum Molibdè Keplerate Energy Density functional calculations Chemistry Approximation

Resumen: By means of density functional calculations, we perform a mechanistic analysis of the Huisgen cycloaddition reaction taking place with the chemical involvement of the {Mo132} nanocapsule, initially reported by Besson and others [Dalton Trans. 2012, 41, 9852-9854], whereby a 2:1 regioselectivity is obtained by chemically grafting the reactants onto the cavity walls of this metal‐oxide catalyst. We explore the mechanistic pathways quantitatively and explore the basis of this regioselectivity. When propiolate is coordinated to the nanocapsule, the selectivity of the catalytic system is both kinetically and thermodynamically in favour of the formation of 1,4‐triazole, whereas in the alternative pathway, which begins with the triazidoacetate coordination, the selectivity is kinetic alone. The former and latter pathways have activation barrier differences between each isomer of 29.9 kJ/mol and 39.2 kJ/mol, respectively.

Áreas temáticas: Química Medicina i Materiais Interdisciplinar Inorganic chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Chemistry, inorganic & nuclear Astronomia / física

ISSN: 14341948

Direcció de correo del autor: carles.bo@urv.cat

Identificador del autor: 0000-0001-9581-2922

Página final: 2517

Fecha de alta del registro: 2023-02-18

Volumen de revista: 2018

Versión del articulo depositado: info:eu-repo/semantics/publishedVersion

Enlace a la fuente original: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/ejic.201800155

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: European Journal Of Inorganic Chemistry. 2018 (22): 2512-2517

Referencia de l'ítem segons les normes APA: Bandeira N., Bo C. (2018). Regioselective Catalysis by the {Mo-132} Nanocapsule: A Computational Inspection. European Journal Of Inorganic Chemistry, 2018(22), 2512-2517. DOI: 10.1002/ejic.201800155

DOI del artículo: 10.1002/ejic.201800155

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2018

Página inicial: 2512

Tipo de publicación: Journal Publications