Articles producció científica> Química Física i Inorgànica

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

  • Identification data

    Identifier: imarina:9216921
    Authors:
    Zarroug RAbdallah AHGuionneau PMasip-Sánchez ALópez XAyed B
    Abstract:
    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−
  • Others:

    Author, as appears in the article.: Zarroug R; Abdallah AH; Guionneau P; Masip-Sánchez A; López X; Ayed B
    Department: Química Física i Inorgànica
    URV's Author/s: López Fernández, Javier
    Keywords: X-ray diffraction Uv–visible spectroscopies Ir spectroscopies Inorganic-organic hybrids Hirschfeld surfaces Dft calculations Decavanadate
    Abstract: 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−
    Thematic Areas: 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
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: javier.lopez@urv.cat
    Author identifier: 0000-0003-0322-6796
    Record's date: 2024-07-27
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://www.sciencedirect.com/science/article/abs/pii/S0022286021008103
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Journal Of Molecular Structure. 1241
    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
    Article's DOI: 10.1016/j.molstruc.2021.130677
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2021
    Publication Type: Journal Publications
  • Keywords:

    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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