• español
  • English
  • français
  • Deutsch
  • português (Brasil)
  • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Parcourir

    Tout UVaDOCCommunautésPar date de publicationAuteursSujetsTitres

    Mon compte

    Ouvrir une session

    Statistiques

    Statistiques d'usage de visualisation

    Compartir

    Voir le document 
    •   Accueil de UVaDOC
    • PUBLICATIONS SCIENTIFIQUES
    • Departamentos
    • Dpto. Química Física y Química Inorgánica
    • DEP63 - Artículos de revista
    • Voir le document
    •   Accueil de UVaDOC
    • PUBLICATIONS SCIENTIFIQUES
    • Departamentos
    • Dpto. Química Física y Química Inorgánica
    • DEP63 - Artículos de revista
    • Voir le document
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano

    Exportar

    RISMendeleyRefworksZotero
    • edm
    • marc
    • xoai
    • qdc
    • ore
    • ese
    • dim
    • uketd_dc
    • oai_dc
    • etdms
    • rdf
    • mods
    • mets
    • didl
    • premis

    Citas

    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/65272

    Título
    Structural Trends in Monoboronyl Compounds: Analysis of the Interaction of Second-Row Elements with BO
    Autor
    Redondo Cristóbal, María del PilarAutoridad UVA Orcid
    Rayón Rico, Víctor ManuelAutoridad UVA Orcid
    Barrientos Benito, María CarmenAutoridad UVA Orcid
    Largo Cabrerizo, AntonioAutoridad UVA Orcid
    Año del Documento
    2017
    Editorial
    American Chemical Society
    Descripción
    Producción Científica
    Documento Fuente
    J. Phys. Chem. A 2018, 122, 1, 398–409
    Résumé
    A theoretical study of the monoboronyl compounds of second-row elements, [XBO] (X = Na, Si, P, S, Cl), has been carried out. It is observed that the preference for the XBO arrangement is higher when moving to the right of the period. In the case of sodium monoboronyl three minima were characterized, all lying rather close in energy: linear NaBO, linear NaOB, and an L-shaped structure. Linear NaBO and the L-shaped structure are nearly isoenergetic, whereas linear NaOB is located 2.11 kcal/mol above linear NaBO. The barrier for the conversion of the L-shaped structure into linear NaBO is about 5.1 kcal/mol, suggesting that both species could be potential targets for experimental detection. For silicon monoboronyl, two minima, linear SiBO and linear SiOB, are found, the latter lying about 13 kcal/mol above SiBO. The barrier for the isomerization of SiOB into SiBO is estimated to be 11.4 kcal/mol. For phosphorus, sulfur, and chlorine monoboronyls the linear XBO isomer is clearly the most stable one, and the barriers for the conversion into XOB species are relatively high, suggesting that quite likely the linear XBO isomer should be the main experimental target. All studied monoboronyls are relatively stable, with dissociation energies increasing from left to right of the second-row (69.8 kcal/mol for NaBO and 118.98 kcal/mol for ClBO). An analysis of the bonding for second-row monoboronyls has been carried out, emphasizing the different characteristics of the X–B and X–O bonds along the second row.
    ISSN
    1089-5639
    Revisión por pares
    SI
    DOI
    10.1021/acs.jpca.7b10482
    Version del Editor
    https://doi.org/10.1021/acs.jpca.7b10482
    Propietario de los Derechos
    © 2017 American Chemical Society
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/65272
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [324]
    Afficher la notice complète
    Fichier(s) constituant ce document
    Nombre:
    2018-XBO-JCPAproof.pdf
    Tamaño:
    850.8Ko
    Formato:
    Adobe PDF
    Thumbnail
    Voir/Ouvrir
    Attribution-NonCommercial-NoDerivatives 4.0 InternacionalExcepté là où spécifié autrement, la license de ce document est décrite en tant que Attribution-NonCommercial-NoDerivatives 4.0 Internacional

    Universidad de Valladolid

    Powered by MIT's. DSpace software, Version 5.10