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