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
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
Entity: Universitat Rovira i Virgili
Journal publication year: 2021
Publication Type: Journal Publications
Repositori URV