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Study of 5-azidomethyl-8-hydroxyquinoline structure by X-ray diffraction and HF-DFT computational methods

hal.structure.identifierEquipe de Spectronomie Moléculaire, Optique et Instrumentation Laser [ESMOIL]
dc.contributor.authorBOUGHARRAF, H.
hal.structure.identifierEquipe de Spectronomie Moléculaire, Optique et Instrumentation Laser [ESMOIL]
dc.contributor.authorBENALLAL, R.
hal.structure.identifierEquipe de Spectronomie Moléculaire, Optique et Instrumentation Laser [ESMOIL]
dc.contributor.authorSAHDANE, T.
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorMONDIEIG, D.
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorNEGRIER, Ph.
hal.structure.identifierInstitut Européen de Chimie et Biologie [IECB]
dc.contributor.authorMASSIP, S.
hal.structure.identifierLaboratoire d'Agroressources Polymères et Génie des Procédés [LAPGP]
dc.contributor.authorELFAYDY, M.
hal.structure.identifierLaboratoire d'Agroressources Polymères et Génie des Procédés [LAPGP]
dc.contributor.authorLAKHRISSI, B.
hal.structure.identifierEquipe de Spectronomie Moléculaire, Optique et Instrumentation Laser [ESMOIL]
dc.contributor.authorKABOUCHI, B.
dc.date.created2015-06-24
dc.date.issued2017
dc.identifier.issn0036-0244
dc.description.abstractEn5-Azidomethyl-8-hydroxyquinoline has been synthesized and characterized using IR, 1 H and 13 C NMR spectroscopic methods. Thermal analysis revealed no solid-solid phase transitions. The crystal structure of this compound was refined by Rietveld method from powder X-ray diffraction data at 295 K. The single crystal structure of the compound at 260 K was solved and refined using SHELX 97 program. According to the data obtained by both methods, the structure of the compound is monoclinic, space group P2 1 /c, with Z = 4 and Z ' = 1. For the single crystal at 260 K, a = 12.2879 (9) Å, b = 4.8782 (3) Å, c = 15.7423 (12) Å, β=100.807(14)°. Mechanisms of deformation resulting from intra-and intermolecular interactions, such as hydrogen bonding, induced slight torsions in the crystal structure. The optimized molecular geometry of 5-azidomethyl-8-hydroxyquinoline in the ground state is calculated using density functional theory (B3LYP) and Hartree-Fock (HF) methods with the 6-311G(d,p) basis set. The calculated results show good agreement with experimental values. Energy gap of the molecule was found using HOMO and LUMO calculation which reveals that charge transfer occurs within the molecule.
dc.language.isoen
dc.publisherMAIK Nauka/Interperiodica
dc.rights.urihttp://creativecommons.org/licenses/by/
dc.subject.en5-azidomethyl-8-hydroxyquinoline
dc.subject.enX-ray diffraction
dc.subject.ensingle crystal structure
dc.subject.enhydrogen bonding
dc.subject.enHF‒DFT
dc.subject.enHOMO‒LUMO
dc.title.enStudy of 5-azidomethyl-8-hydroxyquinoline structure by X-ray diffraction and HF-DFT computational methods
dc.typeArticle de revue
dc.identifier.doi10.1134/S0036024417020078
dc.subject.halChimie/Cristallographie
bordeaux.journalRussian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii
bordeaux.page358-365
bordeaux.volume91
bordeaux.issue2
bordeaux.peerReviewedoui
hal.identifierhal-01485231
hal.version1
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01485231v1
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