Synthesis, spectroscopic characterization, X-Ray analysis, and DFT-HF calculations of 5-ethoxymethyl-8-hydroxyquinoline
| hal.structure.identifier | Laboratoire de Spectronomie Moléculaire, Optique et Instrumentation Laser | |
| dc.contributor.author | BOUGHARRAF, Hafida | |
| hal.structure.identifier | Laboratoire de Spectronomie Moléculaire, Optique et Instrumentation Laser | |
| dc.contributor.author | BENALLAL, R. | |
| hal.structure.identifier | Laboratoire d'Agroressources et Génie des Procédés | |
| dc.contributor.author | EL FAYDY, M. | |
| hal.structure.identifier | Laboratoire Ondes et Matière d'Aquitaine [LOMA] | |
| dc.contributor.author | MONDIEIG, Denise | |
| hal.structure.identifier | Laboratoire Ondes et Matière d'Aquitaine [LOMA] | |
| dc.contributor.author | NEGRIER, Philippe | |
| hal.structure.identifier | Laboratoire de Spectronomie Moléculaire, Optique et Instrumentation Laser | |
| dc.contributor.author | SAHDANE, T. | |
| hal.structure.identifier | Laboratoire de Spectronomie Moléculaire, Optique et Instrumentation Laser | |
| dc.contributor.author | KABOUCHI, B. | |
| hal.structure.identifier | Laboratoire d'Agroressources et Génie des Procédés | |
| dc.contributor.author | LAKHRISSI, B. | |
| hal.structure.identifier | Institute of Physics [Toruń] | |
| dc.contributor.author | ZAWADZKA, A. | |
| dc.date.created | 2015-10-07 | |
| dc.date.issued | 2016-02 | |
| dc.identifier.issn | 0306-8919 | |
| dc.description.abstractEn | 5-ethoxymethyl-8-hydroxyquinoline was synthesized and characterized using spectroscopic methods (1 H, 13 C NMR, IR). The crystal structure determined at room temperature (295 K) by means of X-ray powder diffraction is orthorhombic, with space group Pbca and eight molecules per unit cell (Z = 8, Z 0 = 1). The lattice parameters are: a = 7.9551(12) A ˚ , b = 17.981(3) A ˚ , c = 15.125(2) A ˚ and V = 2163.5(6) A ˚ 3. Geometric parameters and properties depending on the charge distribution around the different types of donors and acceptors bonds within the molecule are calculated by density functional theory (DFT/B3LYP) and Hartree–Fock methods. Atomic charges and dipole moment value permit qualitative predictions about high reactivity of this molecule. The 5-ethox-ymethyl-8-hydroxyquinoline adopts a non-planar structure in the solid state and the molecule is stabilized by contact system as p–p stacking interactions, weak intra and intermolecular H-Bonding O–H...N and C–H...O types, this latter involving the rings of both adjacent molecules in plans with a gap from 0.638 A ˚ . | |
| dc.language.iso | en | |
| dc.publisher | Springer Verlag | |
| dc.rights.uri | http://creativecommons.org/licenses/by-sa/ | |
| dc.subject.en | 5-ethoxymethyl-8-hydroxyquinoline | |
| dc.subject.en | Powder X-ray analysis | |
| dc.subject.en | DFT-HF | |
| dc.subject.en | Hydrogen bonding | |
| dc.subject.en | pi–pi Stacking interactions | |
| dc.subject.en | Charge transfer | |
| dc.title.en | Synthesis, spectroscopic characterization, X-Ray analysis, and DFT-HF calculations of 5-ethoxymethyl-8-hydroxyquinoline | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1007/s11082-016-0393-5 | |
| dc.subject.hal | Chimie/Cristallographie | |
| bordeaux.journal | Optical and Quantum Electronics | |
| bordeaux.page | 141 ( 13p.) | |
| bordeaux.volume | 48 | |
| bordeaux.issue | 2 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01275366 | |
| hal.version | 1 | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01275366v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Optical%20and%20Quantum%20Electronics&rft.date=2016-02&rft.volume=48&rft.issue=2&rft.spage=141%20(%2013p.)&rft.epage=141%20(%2013p.)&rft.eissn=0306-8919&rft.issn=0306-8919&rft.au=BOUGHARRAF,%20Hafida&BENALLAL,%20R.&EL%20FAYDY,%20M.&MONDIEIG,%20Denise&NEGRIER,%20Philippe&rft.genre=article |
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