Articles producció científica> Química Física i Inorgànica

Decavanadate salts of piperidine and triethanolamine: A combined experimental and theoretical study

  • Datos identificativos

    Identificador: imarina:9216921
    Autores:
    Zarroug RAbdallah AHGuionneau PMasip-Sánchez ALópez XAyed B
    Resumen:
    Two novel decavanadate salts with organic cations, (C H N) [H V O ]·3.25H O (I) and (C H N(OH) ) [H V O ]·10H O (II), have been synthesized in aqueous solution and characterized by IR, UV–Vis spectroscopies, EDX-SEM and single crystal X-Ray diffraction completed by DFT calculations. The asymmetric unit of (C H N) [H V O ]·3.25H O is composed of one decavanadate [H V O ] , four piperidinium cations and water molecules. The structures of (II) is based on one decavanadate cluster, two triethanolaminum cations (TEAH) and ten water molecules. The cohesion of the crystal packing in both compounds is provided by a complex network of N[sbnd]H ··· O, O -H ···O and O[sbnd]H ···O hydrogen bonds involving water molecules and organic molecules as well as vander Waals interactions for the connection between the organic molecules. The IR spectra confirmed the presence of organic cations, decavanadate (V O ) groups and water molecules. The UV–Vis diffuse reflectance spectrum shows that these compounds exhibit semiconducting behavior with an optical band gap of 2.22 eV and 2.13 eV, respectively for compound (I) and (II). Furthermore the Hirshfeld surface analysis shed more light on the intermolecular interactions occurring in the two crystals and the structure-properties relationships. 5 12 4 2 10 28 2 6 12 3 2 4 10 28 2 5 12 4 2 10 28 2 2 10 28 w 10 28 4− + 6−
  • Otros:

    Autor según el artículo: Zarroug R; Abdallah AH; Guionneau P; Masip-Sánchez A; López X; Ayed B
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: López Fernández, Javier
    Palabras clave: X-ray diffraction Uv–visible spectroscopies Ir spectroscopies Inorganic-organic hybrids Hirschfeld surfaces Dft calculations Decavanadate
    Resumen: Two novel decavanadate salts with organic cations, (C H N) [H V O ]·3.25H O (I) and (C H N(OH) ) [H V O ]·10H O (II), have been synthesized in aqueous solution and characterized by IR, UV–Vis spectroscopies, EDX-SEM and single crystal X-Ray diffraction completed by DFT calculations. The asymmetric unit of (C H N) [H V O ]·3.25H O is composed of one decavanadate [H V O ] , four piperidinium cations and water molecules. The structures of (II) is based on one decavanadate cluster, two triethanolaminum cations (TEAH) and ten water molecules. The cohesion of the crystal packing in both compounds is provided by a complex network of N[sbnd]H ··· O, O -H ···O and O[sbnd]H ···O hydrogen bonds involving water molecules and organic molecules as well as vander Waals interactions for the connection between the organic molecules. The IR spectra confirmed the presence of organic cations, decavanadate (V O ) groups and water molecules. The UV–Vis diffuse reflectance spectrum shows that these compounds exhibit semiconducting behavior with an optical band gap of 2.22 eV and 2.13 eV, respectively for compound (I) and (II). Furthermore the Hirshfeld surface analysis shed more light on the intermolecular interactions occurring in the two crystals and the structure-properties relationships. 5 12 4 2 10 28 2 6 12 3 2 4 10 28 2 5 12 4 2 10 28 2 2 10 28 w 10 28 4− + 6−
    Áreas temáticas: Spectroscopy Química Organic chemistry Medicina ii Medicina i Materiais Interdisciplinar Inorganic chemistry Geociências Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Engenharias i Enfermagem Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física Analytical chemistry
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: javier.lopez@urv.cat
    Identificador del autor: 0000-0003-0322-6796
    Fecha de alta del registro: 2024-07-27
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://www.sciencedirect.com/science/article/abs/pii/S0022286021008103
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Journal Of Molecular Structure. 1241
    Referencia de l'ítem segons les normes APA: Zarroug R; Abdallah AH; Guionneau P; Masip-Sánchez A; López X; Ayed B (2021). Decavanadate salts of piperidine and triethanolamine: A combined experimental and theoretical study. Journal Of Molecular Structure, 1241(), -. DOI: 10.1016/j.molstruc.2021.130677
    DOI del artículo: 10.1016/j.molstruc.2021.130677
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2021
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Analytical Chemistry,Chemistry, Physical,Inorganic Chemistry,Organic Chemistry,Spectroscopy
    X-ray diffraction
    Uv–visible spectroscopies
    Ir spectroscopies
    Inorganic-organic hybrids
    Hirschfeld surfaces
    Dft calculations
    Decavanadate
    Spectroscopy
    Química
    Organic chemistry
    Medicina ii
    Medicina i
    Materiais
    Interdisciplinar
    Inorganic chemistry
    Geociências
    Farmacia
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Engenharias i
    Enfermagem
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Ciência de alimentos
    Ciência da computação
    Chemistry, physical
    Biotecnología
    Biodiversidade
    Astronomia / física
    Analytical chemistry
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