Dépôt Institutionnel de l'Université Ferhat ABBAS - Sétif 1 >
Faculté de Technologie >
Département de Génie des Procédés >
Articles >

Veuillez utiliser cette adresse pour citer ce document : http://dspace.univ-setif.dz:8888/jspui/handle/123456789/2516

Titre: Crystal structure, vibrational, spectral investigation, quantum chemical DFT calculations and thermal behavior of Diethyl [hydroxy (phenyl) methyl] phosphonate
Auteur(s): Ouksel, Louiza
Chafaa, Salah
Bourzami, Riadh
Hamdouni, Noudjoud
Sebais, Miloud
Chafai, Nadjib
Mots-clés: Diethyl [hydroxy (phenyl) methyl]
Crystal structure
DFT calculation
Date de publication: 30-jui-2018
Collection/Numéro: Journal of Molecular Structure;1144 (2017) 389e395
DOI: 10.1016/j.molstruc.2017.05.029;
Résumé: Single Diethyl [hydroxy (phenyl) methyl] phosphonate (DHPMP) crystal with chemical formula C11H17O4P, was synthesized via the base-catalyzed Pudovik reaction and Lewis acid as catalyst. The results of SXRD analyzes indicate that this compound crystallizes into a mono-clinic system with space group P21/n symmetry and Z = 4. The crystal structure parameters are a = 9.293 Å, b = 8.103 Å, c = 17.542 Å, β = 95.329° and V = 1315.2 Å3, the structure displays one inter-molecular O—H⋯O hydrogen bonding. The UV–Visible absorption spectrum shows that the crystal exhibits a good optical transmission in the visible domain, and strong absorption in middle ultraviolet one. The vibrational frequencies of various functional groups present in DHPMP crystal have been deduced from FT-IR and FT-Raman spectra and then compared with theoretical values performed with DFT (B3LYP) method using 6-31G (p, d) basis sets. Chemical and thermodynamic parameters such as: ionization potential (I), electron affinity (A), hardness (σ), softness (η), electronegativity (χ) and electrophilicity index (ω), are also calculated using the same theoretical method. The thermal decomposition behavior of DHPMP, studied by using thermogravimetric analysis (TDG), shows a thermal stability until to 125 °C.
URI/URL: http://dspace.univ-setif.dz:8888/jspui/handle/123456789/2516
ISSN: 0022-2860
Collection(s) :Articles

Fichier(s) constituant ce document :

Fichier Description TailleFormat
Article Louiza Ouksel.pdf1,68 MBAdobe PDFVoir/Ouvrir
View Statistics

Tous les documents dans DSpace sont protégés par copyright, avec tous droits réservés.


Valid XHTML 1.0! Ce site utilise l'application DSpace, Version 1.4.1 - Commentaires